Neurotensin
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular Identity
Neurotensin
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID: 25077406
Neurotensin is a 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has a role as a neurotransmitter, a mitogen, a vulnerary and a human metabolite. It is a conjugate base of a neurotensin(1+).
2D Structure
Properties
C78H121N21O20
Molecular Formula
1672.90
Molecular Weight
g/mol
1671.9097
Exact Mass
Da
-3.7
XLogP
Drug-like (Lipinski: < 5)
674
TPSA
May have limited oral absorption
21
H-Bond Donors
23
H-Bond Acceptors
3530
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5Isomeric SMILES
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5Synonyms(20)
NEUROTENSIN39379-15-2Neurotensin 1-13XHB61LG5QSDTXSID4041076CHEBI:7542RefChem:927681(2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-1-((2S)-2-(((2S)-2-(((2S)-1-((2S)-6-amino-2-(((2S)-4-amino-2-(((2S)-4-carboxy-2-(((2S)-3-(4-hydroxyphenyl)-2-(((2S)-4-methyl-2-(((2S)-5-oxopyrrolidine-2-carbonyl)amino)pentanoyl)amino)propanoyl)amino)butanoyl)amino)-4-oxobutanoyl)amino)hexanoyl)pyrrolidine-2-carbonyl)amino)-5-(diaminomethylideneamino)pentanoyl)amino)-5-(diaminomethylideneamino)pentanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-methylpentanoyl)amino)-4-methylpentanoic acid55508-42-4Neurotensin (cattle)CHEMBL40719658889-67-1Neurotensin (ox)NTCCRIS 3327
Data from PubChem (NCBI)
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