1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

C28H33N5O3 — CID 11225534

IUPAC1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1
InChIInChI=1S/C28H33N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,20,24,34H,2,5-6,9-10,14,16,19H2,(H2,29,36)(H,31,35)/t24-/m1/s1
InChIKeyIVAFIEQIVZYOAV-XMMPIXPASA-N
MW487.60 g/mol
LogP4.30
Rot. Bonds13

About 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide (PubChem CID 11225534) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
PubChem CID11225534
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1
InChIInChI=1S/C28H33N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,20,24,34H,2,5-6,9-10,14,16,19H2,(H2,29,36)(H,31,35)/t24-/m1/s1
InChIKeyIVAFIEQIVZYOAV-XMMPIXPASA-N
XLogP4.30
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide (CID 11225534) is 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide is NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1.
What is the InChIKey of 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The InChIKey is IVAFIEQIVZYOAV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,20,24,34H,2,5-6,9-10,14,16,19H2,(H2,29,36)(H,31,35)/t24-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11225534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).