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

C43H67NO7 — CID 158919716

IUPAC(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane
SMILESCCC.CCCC(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/C40H59NO7.C3H8/c1-10-15-28(37(47)34(44)20-19-29(42)23-31(36(46)26(2)3)27-16-12-11-13-17-27)22-35(45)33-18-14-21-41(33)38(48)32(40(7,8)9)24-30(43)25-39(4,5)6;1-3-2/h11-13,16-17,26,28,31-33H,10,14-15,18-25H2,1-9H3;3H2,1-2H3/t28?,31-,32+,33-;/m0./s1
InChIKeyJHRJGSTYHGGDTC-AJERPDEUSA-N
MW710.01 g/mol
LogP8.71
Rot. Bonds19

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

(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane (PubChem CID 158919716) has the molecular formula C43H67NO7 and a molecular weight of 710.01 g/mol. Its IUPAC name is (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane.

Molecular Properties

Compound Name(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane
PubChem CID158919716
Molecular FormulaC43H67NO7
Molecular Weight710.01 g/mol
Exact Mass709.49
IUPAC Name(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane
SMILESCCC.CCCC(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/C40H59NO7.C3H8/c1-10-15-28(37(47)34(44)20-19-29(42)23-31(36(46)26(2)3)27-16-12-11-13-17-27)22-35(45)33-18-14-21-41(33)38(48)32(40(7,8)9)24-30(43)25-39(4,5)6;1-3-2/h11-13,16-17,26,28,31-33H,10,14-15,18-25H2,1-9H3;3H2,1-2H3/t28?,31-,32+,33-;/m0./s1
InChIKeyJHRJGSTYHGGDTC-AJERPDEUSA-N
XLogP8.71
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.01
LogP ≤ 58.71
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)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane?
The IUPAC name of (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane (CID 158919716) is (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane.
What is the SMILES notation for (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane?
The canonical SMILES for (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane is CCC.CCCC(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)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane?
The InChIKey is JHRJGSTYHGGDTC-AJERPDEUSA-N. The full InChI is InChI=1S/C40H59NO7.C3H8/c1-10-15-28(37(47)34(44)20-19-29(42)23-31(36(46)26(2)3)27-16-12-11-13-17-27)22-35(45)33-18-14-21-41(33)38(48)32(40(7,8)9)24-30(43)25-39(4,5)6;1-3-2/h11-13,16-17,26,28,31-33H,10,14-15,18-25H2,1-9H3;3H2,1-2H3/t28?,31-,32+,33-;/m0./s1.
What are the key properties of (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane?
(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane has a molecular weight of 710.01 g/mol, XLogP of 8.71, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane is sourced from PubChem (CID 158919716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).