(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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

C39H67N5O4 — CID 91610106

About (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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

(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 91610106) has the molecular formula C39H67N5O4 and a molecular weight of 670.00 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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: (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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: 91610106
• Molecular Formula: C39H67N5O4
• Molecular Weight: 670.00 g/mol
• Exact Mass: 669.52
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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: CC(C)=CCCC(C)=CCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C39H67N5O4/c1-26(2)17-15-18-29(7)21-22-40-35(45)31-20-16-24-44(31)37(47)30(8)25-33(27(3)4)42(12)38(48)34(39(9,10)11)41-36(46)32-19-13-14-23-43(32)28(5)6/h17,21,25,27-28,31-34H,13-16,18-20,22-24H2,1-12H3,(H,40,45)(H,41,46)/t31-,32+,33+,34+/m0/s1
• InChIKey: RBFVRFGGSYLRCD-KRFMAMIKSA-N
• XLogP: 6.01
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.00
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 91610106) is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 CC(C)=CCCC(C)=CCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 RBFVRFGGSYLRCD-KRFMAMIKSA-N. The full InChI is InChI=1S/C39H67N5O4/c1-26(2)17-15-18-29(7)21-22-40-35(45)31-20-16-24-44(31)37(47)30(8)25-33(27(3)4)42(12)38(48)34(39(9,10)11)41-36(46)32-19-13-14-23-43(32)28(5)6/h17,21,25,27-28,31-34H,13-16,18-20,22-24H2,1-12H3,(H,40,45)(H,41,46)/t31-,32+,33+,34+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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?

(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 670.00 g/mol, XLogP of 6.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(3,7-dimethylocta-2,6-dienylcarbamoyl)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 91610106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).