(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid

C23H33N3O6 — CID 10288304

IUPAC(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid
SMILESCCC[C@H]1CCC[C@H](NC(=O)C(CC(=O)NO)Cc2ccccc2)C(=O)N1[C@@H](C)C(=O)O
InChIInChI=1S/C23H33N3O6/c1-3-8-18-11-7-12-19(22(29)26(18)15(2)23(30)31)24-21(28)17(14-20(27)25-32)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,32H,3,7-8,11-14H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t15-,17?,18-,19-/m0/s1
InChIKeyDVELFNNVWLFTLA-FYWHIHEHSA-N
MW447.53 g/mol
LogP1.88
Rot. Bonds10

About (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid

(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid (PubChem CID 10288304) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid
PubChem CID10288304
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid
SMILESCCC[C@H]1CCC[C@H](NC(=O)C(CC(=O)NO)Cc2ccccc2)C(=O)N1[C@@H](C)C(=O)O
InChIInChI=1S/C23H33N3O6/c1-3-8-18-11-7-12-19(22(29)26(18)15(2)23(30)31)24-21(28)17(14-20(27)25-32)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,32H,3,7-8,11-14H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t15-,17?,18-,19-/m0/s1
InChIKeyDVELFNNVWLFTLA-FYWHIHEHSA-N
XLogP1.88
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.88
H-Bond Donors ≤ 54
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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Launch Full Analysis

Related Compounds

methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide
CID 143082864
2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 57175576
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(4-phenylmethoxyphenyl)methyl]butanediamide
CID 87931717
(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706247
(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656844
benzyl (3R)-4-[[(3S,10aS)-3-[(3R)-3-(benzylcarbamoyl)pentanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 58572887
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid (CID 10288304) is (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid is CCC[C@H]1CCC[C@H](NC(=O)C(CC(=O)NO)Cc2ccccc2)C(=O)N1[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid?
The InChIKey is DVELFNNVWLFTLA-FYWHIHEHSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-3-8-18-11-7-12-19(22(29)26(18)15(2)23(30)31)24-21(28)17(14-20(27)25-32)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,32H,3,7-8,11-14H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t15-,17?,18-,19-/m0/s1.
What are the key properties of (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid?
(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid has a molecular weight of 447.53 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid is sourced from PubChem (CID 10288304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).