N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C32H57N5O4 — CID 91346368

About N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91346368) has the molecular formula C32H57N5O4 and a molecular weight of 575.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-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)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91346368
• Molecular Formula: C32H57N5O4
• Molecular Weight: 575.84 g/mol
• Exact Mass: 575.44
• IUPAC Name: N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)C
• InChI: InChI=1S/C32H57N5O4/c1-20(2)26(19-23(7)30(40)37-18-14-16-25(37)28(38)33-21(3)4)35(11)31(41)27(32(8,9)10)34-29(39)24-15-12-13-17-36(24)22(5)6/h19-22,24-27H,12-18H2,1-11H3,(H,33,38)(H,34,39)/t24?,25-,26+,27+/m0/s1
• InChIKey: YJSRRLQLWQOCCA-ZHOVUOCFSA-N
• XLogP: 3.73
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.84
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-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)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91346368) is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-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)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-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)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)C.

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

The InChIKey is YJSRRLQLWQOCCA-ZHOVUOCFSA-N. The full InChI is InChI=1S/C32H57N5O4/c1-20(2)26(19-23(7)30(40)37-18-14-16-25(37)28(38)33-21(3)4)35(11)31(41)27(32(8,9)10)34-29(39)24-15-12-13-17-36(24)22(5)6/h19-22,24-27H,12-18H2,1-11H3,(H,33,38)(H,34,39)/t24?,25-,26+,27+/m0/s1.

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

N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 575.84 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 91346368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).