N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2
(2S,5R,8S,11R,14S,20R)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide
Molecular Identity
N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2
(2S,5R,8S,11R,14S,20R)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide
PubChem CID: 129010506
2D Structure
Properties
C62H88N14O10
Molecular Formula
1189.40
Molecular Weight
g/mol
1188.6808
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
385
TPSA
May have limited oral absorption
14
H-Bond Donors
13
H-Bond Acceptors
2200
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C(=O)NC(CCCCNC(C)C)C(=O)N)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)NIsomeric SMILES
SMILES: CC(C)NCCCC[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)NSynonyms(13)
LY25109241088715-84-7N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2(2S,5R,8S,11R,14S,20R)-N-[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-2-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamideC62H88N14O10SCHEMBL31692780EX-A1847MFCD31728513CS-6878AC-36208DA-65143HY-12488(2S,5R,8S,11R,14S,20R)-2-benzyl-N-[(1S)-1-carbamoyl-5-(isopropylamino)pentyl]-11-(3-guanidinopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(isopropylamino)butyl]-14-(2-naphthylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxamide
Data from PubChem (NCBI)
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Molecular Structure
N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2
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Drug Network
Trials and conditions connected to N(1)Phe-D-Tyr-Lys(iPr)-D-Arg-2Nal-Gly-D-Glu(1)-Lys(iPr)-NH2
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