N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

C62H78N10O8 — CID 177639581

About N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide

N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (PubChem CID 177639581) has the molecular formula C62H78N10O8 and a molecular weight of 1091.30 g/mol. Its IUPAC name is N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• PubChem CID: 177639581
• Molecular Formula: C62H78N10O8
• Molecular Weight: 1091.30 g/mol
• Exact Mass: 1090.60
• IUPAC Name: N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
• SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@H](CCCCNC(=O)C2=CN=CC=C2)C(=O)N[C@H]3CC4=CC=CC=C4CN(C3=O)CCC(=O)N[C@@H](CCCN5CCC(CC5)CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)N)C)O
• InChI: InChI=1S/C62H78N10O8/c1-41-33-49(73)34-42(2)50(41)38-51(63)59(77)68-53(22-11-12-28-66-58(76)47-21-13-27-65-39-47)61(79)70-55-37-46-19-9-10-20-48(46)40-72(62(55)80)32-26-56(74)67-52(60(78)69-54(57(64)75)36-44-17-7-4-8-18-44)23-14-29-71-30-24-45(25-31-71)35-43-15-5-3-6-16-43/h3-10,13,15-21,27,33-34,39,45,51-55,73H,11-12,14,22-26,28-32,35-38,40,63H2,1-2H3,(H2,64,75)(H,66,76)(H,67,74)(H,68,77)(H,69,78)(H,70,79)/t51-,52-,53+,54-,55-/m0/s1
• InChIKey: GCHQKBCBMDICSS-XOSRQJHASA-N
• XLogP: 5.50
• TPSA: 271.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: 1960

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The IUPAC name of N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide (CID 177639581) is N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@H](CCCCNC(=O)C2=CN=CC=C2)C(=O)N[C@H]3CC4=CC=CC=C4CN(C3=O)CCC(=O)N[C@@H](CCCN5CCC(CC5)CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)N)C)O.

What is the InChIKey of N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

The InChIKey is GCHQKBCBMDICSS-XOSRQJHASA-N. The full InChI is InChI=1S/C62H78N10O8/c1-41-33-49(73)34-42(2)50(41)38-51(63)59(77)68-53(22-11-12-28-66-58(76)47-21-13-27-65-39-47)61(79)70-55-37-46-19-9-10-20-48(46)40-72(62(55)80)32-26-56(74)67-52(60(78)69-54(57(64)75)36-44-17-7-4-8-18-44)23-14-29-71-30-24-45(25-31-71)35-43-15-5-3-6-16-43/h3-10,13,15-21,27,33-34,39,45,51-55,73H,11-12,14,22-26,28-32,35-38,40,63H2,1-2H3,(H2,64,75)(H,66,76)(H,67,74)(H,68,77)(H,69,78)(H,70,79)/t51-,52-,53+,54-,55-/m0/s1.

What are the key properties of N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide?

N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide has a molecular weight of 1091.30 g/mol, XLogP of 5.50, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-[[(4S)-2-[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]amino]-6-oxohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 177639581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).