(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

C25H40N4O4 — CID 67754967

IUPAC(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CN(C(C)=O)c2ccccc21
InChIInChI=1S/C25H40N4O4/c1-6-7-12-27-24(33)17(2)13-22(31)19(26)14-25(4,5)15-23(32)29-16-28(18(3)30)20-10-8-9-11-21(20)29/h8-11,17,19,22,31H,6-7,12-16,26H2,1-5H3,(H,27,33)/t17-,19+,22+/m1/s1
InChIKeyZKOUQFYKHJXPGW-LZNRXBQRSA-N
MW460.62 g/mol
LogP2.78
Rot. Bonds11

About (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (PubChem CID 67754967) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.

Molecular Properties

Compound Name(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
PubChem CID67754967
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CN(C(C)=O)c2ccccc21
InChIInChI=1S/C25H40N4O4/c1-6-7-12-27-24(33)17(2)13-22(31)19(26)14-25(4,5)15-23(32)29-16-28(18(3)30)20-10-8-9-11-21(20)29/h8-11,17,19,22,31H,6-7,12-16,26H2,1-5H3,(H,27,33)/t17-,19+,22+/m1/s1
InChIKeyZKOUQFYKHJXPGW-LZNRXBQRSA-N
XLogP2.78
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The IUPAC name of (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (CID 67754967) is (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.
What is the SMILES notation for (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The canonical SMILES for (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CN(C(C)=O)c2ccccc21.
What is the InChIKey of (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The InChIKey is ZKOUQFYKHJXPGW-LZNRXBQRSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-6-7-12-27-24(33)17(2)13-22(31)19(26)14-25(4,5)15-23(32)29-16-28(18(3)30)20-10-8-9-11-21(20)29/h8-11,17,19,22,31H,6-7,12-16,26H2,1-5H3,(H,27,33)/t17-,19+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide has a molecular weight of 460.62 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is sourced from PubChem (CID 67754967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).