(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide

C15H26N4O4 — CID 57016824

IUPAC(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C15H26N4O4/c1-8(2)7-10(12(20)15(22)19-23)14(21)18-11(9(3)4)13-16-5-6-17-13/h5-6,8-12,20,23H,7H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11+,12+/m1/s1
InChIKeyUPCZBFLPCUJTCR-WOPDTQHZSA-N
MW326.40 g/mol
LogP0.75
Rot. Bonds8

About (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide

(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide (PubChem CID 57016824) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide
PubChem CID57016824
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C15H26N4O4/c1-8(2)7-10(12(20)15(22)19-23)14(21)18-11(9(3)4)13-16-5-6-17-13/h5-6,8-12,20,23H,7H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11+,12+/m1/s1
InChIKeyUPCZBFLPCUJTCR-WOPDTQHZSA-N
XLogP0.75
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.75
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide (CID 57016824) is (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide is CC(C)C[C@@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide?
The InChIKey is UPCZBFLPCUJTCR-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-8(2)7-10(12(20)15(22)19-23)14(21)18-11(9(3)4)13-16-5-6-17-13/h5-6,8-12,20,23H,7H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide?
(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide has a molecular weight of 326.40 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 57016824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).