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

C26H29N5O3 — CID 11465321

IUPAC1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCc4ccccc4)cc32)cn1
InChIInChI=1S/C26H29N5O3/c27-26(34)23-16-31(18-28-23)22(17-32)12-14-30-13-11-20-9-10-21(15-24(20)30)29-25(33)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,13,15-16,18,22,32H,4,7-8,12,14,17H2,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyFEWHSJDAZCYSDK-JOCHJYFZSA-N
MW459.55 g/mol
LogP3.52
Rot. Bonds11

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

1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide (PubChem CID 11465321) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
PubChem CID11465321
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCc4ccccc4)cc32)cn1
InChIInChI=1S/C26H29N5O3/c27-26(34)23-16-31(18-28-23)22(17-32)12-14-30-13-11-20-9-10-21(15-24(20)30)29-25(33)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,13,15-16,18,22,32H,4,7-8,12,14,17H2,(H2,27,34)(H,29,33)/t22-/m1/s1
InChIKeyFEWHSJDAZCYSDK-JOCHJYFZSA-N
XLogP3.52
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide (CID 11465321) is 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide is NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCc4ccccc4)cc32)cn1.
What is the InChIKey of 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
The InChIKey is FEWHSJDAZCYSDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O3/c27-26(34)23-16-31(18-28-23)22(17-32)12-14-30-13-11-20-9-10-21(15-24(20)30)29-25(33)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,13,15-16,18,22,32H,4,7-8,12,14,17H2,(H2,27,34)(H,29,33)/t22-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide?
1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.52, 11 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-(4-phenylbutanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11465321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).