(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C27H32N6O4 — CID 10625329

IUPAC(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H32N6O4/c1-16(2)11-17(13-25(34)33-37)26(35)32-23(12-18-14-28-20-8-4-3-7-19(18)20)27(36)29-15-24-30-21-9-5-6-10-22(21)31-24/h3-10,14,16-17,23,28,37H,11-13,15H2,1-2H3,(H,29,36)(H,30,31)(H,32,35)(H,33,34)/t17-,23+/m1/s1
InChIKeyQZRDSGNFNCBFPU-HXOBKFHXSA-N
MW504.59 g/mol
LogP2.95
Rot. Bonds11

About (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10625329) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10625329
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H32N6O4/c1-16(2)11-17(13-25(34)33-37)26(35)32-23(12-18-14-28-20-8-4-3-7-19(18)20)27(36)29-15-24-30-21-9-5-6-10-22(21)31-24/h3-10,14,16-17,23,28,37H,11-13,15H2,1-2H3,(H,29,36)(H,30,31)(H,32,35)(H,33,34)/t17-,23+/m1/s1
InChIKeyQZRDSGNFNCBFPU-HXOBKFHXSA-N
XLogP2.95
TPSA152.00 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10625329) is (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is QZRDSGNFNCBFPU-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-16(2)11-17(13-25(34)33-37)26(35)32-23(12-18-14-28-20-8-4-3-7-19(18)20)27(36)29-15-24-30-21-9-5-6-10-22(21)31-24/h3-10,14,16-17,23,28,37H,11-13,15H2,1-2H3,(H,29,36)(H,30,31)(H,32,35)(H,33,34)/t17-,23+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 504.59 g/mol, XLogP of 2.95, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10625329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).