N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C42H61N5O5 — CID 91188383

About N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91188383) has the molecular formula C42H61N5O5 and a molecular weight of 715.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91188383
• Molecular Formula: C42H61N5O5
• Molecular Weight: 715.98 g/mol
• Exact Mass: 715.47
• IUPAC Name: N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: COc1ccc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C42H61N5O5/c1-27(2)35(45(9)41(51)37(42(6,7)8)44-39(49)33-19-14-15-23-46(33)28(3)4)25-29(5)40(50)47-24-16-20-34(47)38(48)43-32-26-31(21-22-36(32)52-10)30-17-12-11-13-18-30/h11-13,17-18,21-22,25-28,33-35,37H,14-16,19-20,23-24H2,1-10H3,(H,43,48)(H,44,49)/t33?,34-,35+,37+/m0/s1
• InChIKey: GIUDQIBYABFNTR-YMTOEQJXSA-N
• XLogP: 6.51
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.98
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91188383) is N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is COc1ccc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is GIUDQIBYABFNTR-YMTOEQJXSA-N. The full InChI is InChI=1S/C42H61N5O5/c1-27(2)35(45(9)41(51)37(42(6,7)8)44-39(49)33-19-14-15-23-46(33)28(3)4)25-29(5)40(50)47-24-16-20-34(47)38(48)43-32-26-31(21-22-36(32)52-10)30-17-12-11-13-18-30/h11-13,17-18,21-22,25-28,33-35,37H,14-16,19-20,23-24H2,1-10H3,(H,43,48)(H,44,49)/t33?,34-,35+,37+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 715.98 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-[(2S)-2-[(2-methoxy-5-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 91188383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).