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

C41H61NO7 — CID 58263191

IUPAC(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
SMILESCCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)C[C@H](C(=O)C(C)C)c1ccccc1
InChIInChI=1S/C41H61NO7/c1-10-11-16-29(38(48)35(45)21-20-30(43)24-32(37(47)27(2)3)28-17-13-12-14-18-28)23-36(46)34-19-15-22-42(34)39(49)33(41(7,8)9)25-31(44)26-40(4,5)6/h12-14,17-18,27,29,32-34H,10-11,15-16,19-26H2,1-9H3/t29?,32-,33+,34-/m0/s1
InChIKeyJTZCEJROYIYIJR-HSRUTRRWSA-N
MW679.94 g/mol
LogP7.69
Rot. Bonds20

About (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone (PubChem CID 58263191) has the molecular formula C41H61NO7 and a molecular weight of 679.94 g/mol. Its IUPAC name is (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
PubChem CID58263191
Molecular FormulaC41H61NO7
Molecular Weight679.94 g/mol
Exact Mass679.44
IUPAC Name(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
SMILESCCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)C[C@H](C(=O)C(C)C)c1ccccc1
InChIInChI=1S/C41H61NO7/c1-10-11-16-29(38(48)35(45)21-20-30(43)24-32(37(47)27(2)3)28-17-13-12-14-18-28)23-36(46)34-19-15-22-42(34)39(49)33(41(7,8)9)25-31(44)26-40(4,5)6/h12-14,17-18,27,29,32-34H,10-11,15-16,19-26H2,1-9H3/t29?,32-,33+,34-/m0/s1
InChIKeyJTZCEJROYIYIJR-HSRUTRRWSA-N
XLogP7.69
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.94
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone (CID 58263191) is (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-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-6,6-dimethyl-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-6,6-dimethyl-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)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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone?
The InChIKey is JTZCEJROYIYIJR-HSRUTRRWSA-N. The full InChI is InChI=1S/C41H61NO7/c1-10-11-16-29(38(48)35(45)21-20-30(43)24-32(37(47)27(2)3)28-17-13-12-14-18-28)23-36(46)34-19-15-22-42(34)39(49)33(41(7,8)9)25-31(44)26-40(4,5)6/h12-14,17-18,27,29,32-34H,10-11,15-16,19-26H2,1-9H3/t29?,32-,33+,34-/m0/s1.
What are the key properties of (10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone has a molecular weight of 679.94 g/mol, XLogP of 7.69, 20 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-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone is sourced from PubChem (CID 58263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).