(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone

C40H59NO7 — CID 58263200

About (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone

(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone (PubChem CID 58263200) has the molecular formula C40H59NO7 and a molecular weight of 665.91 g/mol. Its IUPAC name is (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone.

Molecular Properties

• Compound Name: (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
• PubChem CID: 58263200
• Molecular Formula: C40H59NO7
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.43
• IUPAC Name: (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
• SMILES: CCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)CC(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)C[C@H](C(=O)C(C)C)c1ccccc1
• InChI: InChI=1S/C40H59NO7/c1-9-10-15-29(38(47)35(44)20-19-30(42)24-32(37(46)27(4)5)28-16-12-11-13-17-28)23-36(45)34-18-14-21-41(34)39(48)33(40(6,7)8)25-31(43)22-26(2)3/h11-13,16-17,26-27,29,32-34H,9-10,14-15,18-25H2,1-8H3/t29?,32-,33+,34-/m0/s1
• InChIKey: NGRJSSNBNSUPPN-HSRUTRRWSA-N
• XLogP: 7.30
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone?

The IUPAC name of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone (CID 58263200) is (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone.

What is the SMILES notation for (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone?

The canonical SMILES for (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone is CCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)CC(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)C[C@H](C(=O)C(C)C)c1ccccc1.

What is the InChIKey of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone?

The InChIKey is NGRJSSNBNSUPPN-HSRUTRRWSA-N. The full InChI is InChI=1S/C40H59NO7/c1-9-10-15-29(38(47)35(44)20-19-30(42)24-32(37(46)27(4)5)28-16-12-11-13-17-28)23-36(45)34-18-14-21-41(34)39(48)33(40(6,7)8)25-31(43)22-26(2)3/h11-13,16-17,26-27,29,32-34H,9-10,14-15,18-25H2,1-8H3/t29?,32-,33+,34-/m0/s1.

What are the key properties of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone?

(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone has a molecular weight of 665.91 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone is sourced from PubChem (CID 58263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).