methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate

C51H63N7O8 — CID 167270947

About methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate

methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 167270947) has the molecular formula C51H63N7O8 and a molecular weight of 902.11 g/mol. Its IUPAC name is methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate
• PubChem CID: 167270947
• Molecular Formula: C51H63N7O8
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.47
• IUPAC Name: methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate
• SMILES: COC(=O)C1(N(C(=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)c2ccccc2)CCN(CCc2ccccc2)CC1
• InChI: InChI=1S/C51H63N7O8/c1-34-28-41(59)29-35(2)42(34)31-43(52)48(63)55(4)36(3)47(62)54-44-30-38-16-12-13-17-39(38)32-57(49(44)64)33-45(60)53-24-20-46(61)58(40-18-10-7-11-19-40)51(50(65)66-5)22-26-56(27-23-51)25-21-37-14-8-6-9-15-37/h6-19,28-29,36,43-44,59H,20-27,30-33,52H2,1-5H3,(H,53,60)(H,54,62)/t36-,43+,44+/m1/s1
• InChIKey: XJYWXFCASSJQLX-YAUDSWDISA-N
• XLogP: 3.59
• TPSA: 194.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?

The IUPAC name of methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate (CID 167270947) is methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate.

What is the SMILES notation for methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?

The canonical SMILES for methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate is COC(=O)C1(N(C(=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)c2ccccc2)CCN(CCc2ccccc2)CC1.

What is the InChIKey of methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?

The InChIKey is XJYWXFCASSJQLX-YAUDSWDISA-N. The full InChI is InChI=1S/C51H63N7O8/c1-34-28-41(59)29-35(2)42(34)31-43(52)48(63)55(4)36(3)47(62)54-44-30-38-16-12-13-17-39(38)32-57(49(44)64)33-45(60)53-24-20-46(61)58(40-18-10-7-11-19-40)51(50(65)66-5)22-26-56(27-23-51)25-21-37-14-8-6-9-15-37/h6-19,28-29,36,43-44,59H,20-27,30-33,52H2,1-5H3,(H,53,60)(H,54,62)/t36-,43+,44+/m1/s1.

What are the key properties of methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?

methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 902.11 g/mol, XLogP of 3.59, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[N-[3-[[2-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 167270947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).