Nafarelin
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular Identity
Nafarelin
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID: 25077405
Nafarelin Acetate can cause developmental toxicity according to state or federal government labeling requirements.
2D Structure
Properties
C66H83N17O13
Molecular Formula
1322.50
Molecular Weight
g/mol
1321.6356
Exact Mass
Da
0.8
XLogP
Drug-like (Lipinski: < 5)
475
TPSA
May have limited oral absorption
16
H-Bond Donors
15
H-Bond Acceptors
2730
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8Isomeric SMILES
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8Synonyms(20)
NAFARELIN76932-56-4NafarelineNafarelinaNafarelinum1X0094V6JVLhrh, 6(d-nal(2))DTXSID001031284CHEBI:7445RefChem:570606-D-(2-naphthyl)alanyl-GnRHH01CA02DTXCID501516287N-(5-carbamimidamido-1-(2-((carbamoylmethyl)carbamoyl)pyrrolidin-1-yl)-1-oxopentan-2-yl)-2-(2-(2-(3-hydroxy-2-(2-(3-(1H-imidazol-4-yl)-2-((5-oxopyrrolidin-2-yl)formamido)propanamido)-3-(1H-indol-3-yl)propanamido)propanamido)-3-(4-hydroxyphenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-4-methylpentanamide(2S)-N-((2S)-1-(((2S)-1-(((2S)-1-(((2S)-1-(((2R)-1-(((2S)-1-(((2S)-1-((2S)-2-((2-amino-2-oxoethyl)carbamoyl)pyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-naphthalen-2-yl-1-oxopropan-2-yl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide
Data from PubChem (NCBI)
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