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

C34H55N5O4S — CID 91292533

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

(2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91292533) has the molecular formula C34H55N5O4S and a molecular weight of 629.91 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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: (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91292533
• Molecular Formula: C34H55N5O4S
• Molecular Weight: 629.91 g/mol
• Exact Mass: 629.40
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
• InChI: InChI=1S/C34H55N5O4S/c1-22(2)28(20-24(5)32(42)39-18-12-16-26(39)30(40)35-21-25-14-13-19-44-25)37(9)33(43)29(34(6,7)8)36-31(41)27-15-10-11-17-38(27)23(3)4/h13-14,19-20,22-23,26-29H,10-12,15-18,21H2,1-9H3,(H,35,40)(H,36,41)/t26-,27+,28+,29+/m0/s1
• InChIKey: YWEVCQHNVPKNPR-AMSOURPBSA-N
• XLogP: 4.58
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.91
LogP ≤ 5	4.58
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 (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91292533) is (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 YWEVCQHNVPKNPR-AMSOURPBSA-N. The full InChI is InChI=1S/C34H55N5O4S/c1-22(2)28(20-24(5)32(42)39-18-12-16-26(39)30(40)35-21-25-14-13-19-44-25)37(9)33(43)29(34(6,7)8)36-31(41)27-15-10-11-17-38(27)23(3)4/h13-14,19-20,22-23,26-29H,10-12,15-18,21H2,1-9H3,(H,35,40)(H,36,41)/t26-,27+,28+,29+/m0/s1.

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

(2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 629.91 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(thiophen-2-ylmethylcarbamoyl)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 91292533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).