(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide

C30H41N3O5 — CID 89317569

IUPAC(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25?,26-,27+/m1/s1
InChIKeyWICQDDCNCVTFDX-LVSLPKHJSA-N
MW523.67 g/mol
LogP5.06
Rot. Bonds12

About (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide

(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (PubChem CID 89317569) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
PubChem CID89317569
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25?,26-,27+/m1/s1
InChIKeyWICQDDCNCVTFDX-LVSLPKHJSA-N
XLogP5.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.06
H-Bond Donors ≤ 53
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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Related Compounds

N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90949116
(2S,3R)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide
CID 58754610
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 67550032

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The IUPAC name of (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (CID 89317569) is (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.
What is the SMILES notation for (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The canonical SMILES for (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is CCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The InChIKey is WICQDDCNCVTFDX-LVSLPKHJSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25?,26-,27+/m1/s1.
What are the key properties of (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide has a molecular weight of 523.67 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is sourced from PubChem (CID 89317569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).