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

C25H34N6O4 — CID 10600844

IUPAC(2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H34N6O4/c1-17(2)12-18(14-23(32)30-35)24(33)29-22(13-19-15-28-21-7-4-3-6-20(19)21)25(34)27-8-5-10-31-11-9-26-16-31/h3-4,6-7,9,11,15-18,22,28,35H,5,8,10,12-14H2,1-2H3,(H,27,34)(H,29,33)(H,30,32)/t18-,22+/m1/s1
InChIKeyYUPQCEGDWHZIJW-GCJKJVERSA-N
MW482.59 g/mol
LogP2.16
Rot. Bonds13

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

(2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide (PubChem CID 10600844) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
PubChem CID10600844
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name(2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1
InChIInChI=1S/C25H34N6O4/c1-17(2)12-18(14-23(32)30-35)24(33)29-22(13-19-15-28-21-7-4-3-6-20(19)21)25(34)27-8-5-10-31-11-9-26-16-31/h3-4,6-7,9,11,15-18,22,28,35H,5,8,10,12-14H2,1-2H3,(H,27,34)(H,29,33)(H,30,32)/t18-,22+/m1/s1
InChIKeyYUPQCEGDWHZIJW-GCJKJVERSA-N
XLogP2.16
TPSA141.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide (CID 10600844) is (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1.
What is the InChIKey of (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The InChIKey is YUPQCEGDWHZIJW-GCJKJVERSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-17(2)12-18(14-23(32)30-35)24(33)29-22(13-19-15-28-21-7-4-3-6-20(19)21)25(34)27-8-5-10-31-11-9-26-16-31/h3-4,6-7,9,11,15-18,22,28,35H,5,8,10,12-14H2,1-2H3,(H,27,34)(H,29,33)(H,30,32)/t18-,22+/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
(2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide has a molecular weight of 482.59 g/mol, XLogP of 2.16, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10600844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).