1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide

C62H79N9O8 — CID 131635724

About 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide

1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide (PubChem CID 131635724) has the molecular formula C62H79N9O8 and a molecular weight of 1078.37 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide
• PubChem CID: 131635724
• Molecular Formula: C62H79N9O8
• Molecular Weight: 1078.37 g/mol
• Exact Mass: 1077.61
• IUPAC Name: 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CC=CCC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C62H79N9O8/c1-38(63-6)55(72)68-51(60(77)70-33-13-12-24-52(70)58(75)66-49-22-14-18-42-16-8-10-20-47(42)49)34-40-27-31-46(32-28-40)79-37-41-25-29-44(30-26-41)57(74)65-45-35-53(59(76)67-50-23-15-19-43-17-9-11-21-48(43)50)71(36-45)61(78)54(62(3,4)5)69-56(73)39(2)64-7/h8-13,16-17,20-21,25-32,38-39,45,49-54,63-64H,14-15,18-19,22-24,33-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45?,49+,50?,51-,52?,53-,54+/m0/s1
• InChIKey: OCXMUZCIKTZSBR-RKDFGVOUSA-N
• XLogP: 5.28
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.37
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The IUPAC name of 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide (CID 131635724) is 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The canonical SMILES for 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CC=CCC1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide?

The InChIKey is OCXMUZCIKTZSBR-RKDFGVOUSA-N. The full InChI is InChI=1S/C62H79N9O8/c1-38(63-6)55(72)68-51(60(77)70-33-13-12-24-52(70)58(75)66-49-22-14-18-42-16-8-10-20-47(42)49)34-40-27-31-46(32-28-40)79-37-41-25-29-44(30-26-41)57(74)65-45-35-53(59(76)67-50-23-15-19-43-17-9-11-21-48(43)50)71(36-45)61(78)54(62(3,4)5)69-56(73)39(2)64-7/h8-13,16-17,20-21,25-32,38-39,45,49-54,63-64H,14-15,18-19,22-24,33-37H2,1-7H3,(H,65,74)(H,66,75)(H,67,76)(H,68,72)(H,69,73)/t38-,39-,45?,49+,50?,51-,52?,53-,54+/m0/s1.

What are the key properties of 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide?

1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide has a molecular weight of 1078.37 g/mol, XLogP of 5.28, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[4-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,6-dihydro-2H-pyridine-2-carboxamide is sourced from PubChem (CID 131635724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).