3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid

C36H34Cl2N4O7 — CID 54393543

IUPAC3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C1Cc2ccccc2C1
InChIInChI=1S/C36H34Cl2N4O7/c1-20(2)32(41-34(47)21-9-4-3-5-10-21)36(48)42(24-15-22-11-6-7-12-23(22)16-24)19-29(43)40-27(17-30(44)45)33(46)35-39-18-28(49-35)31-25(37)13-8-14-26(31)38/h3-14,18,20,24,27,32H,15-17,19H2,1-2H3,(H,40,43)(H,41,47)(H,44,45)
InChIKeyVIINHCQSNXMEQJ-UHFFFAOYSA-N
MW705.60 g/mol
LogP5.24
Rot. Bonds13

About 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid

3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid (PubChem CID 54393543) has the molecular formula C36H34Cl2N4O7 and a molecular weight of 705.60 g/mol. Its IUPAC name is 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
PubChem CID54393543
Molecular FormulaC36H34Cl2N4O7
Molecular Weight705.60 g/mol
Exact Mass704.18
IUPAC Name3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C1Cc2ccccc2C1
InChIInChI=1S/C36H34Cl2N4O7/c1-20(2)32(41-34(47)21-9-4-3-5-10-21)36(48)42(24-15-22-11-6-7-12-23(22)16-24)19-29(43)40-27(17-30(44)45)33(46)35-39-18-28(49-35)31-25(37)13-8-14-26(31)38/h3-14,18,20,24,27,32H,15-17,19H2,1-2H3,(H,40,43)(H,41,47)(H,44,45)
InChIKeyVIINHCQSNXMEQJ-UHFFFAOYSA-N
XLogP5.24
TPSA158.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.60
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
(3S)-3-[[2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
CID 54410534
(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid
CID 58112404
methyl 4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
CID 70049334
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 73348251
N-[1-[benzyl-[2-[[1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 54162523
benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 73349817
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 158628455
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
2-[butan-2-yl(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 65057984
N-[1-[benzyl(cyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 112812559
3-[[2-[(3-acetamidophenyl)methyl-(2-benzamido-3-methylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 22117124

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid (CID 54393543) is 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid is CC(C)C(NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C1Cc2ccccc2C1.
What is the InChIKey of 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid?
The InChIKey is VIINHCQSNXMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O7/c1-20(2)32(41-34(47)21-9-4-3-5-10-21)36(48)42(24-15-22-11-6-7-12-23(22)16-24)19-29(43)40-27(17-30(44)45)33(46)35-39-18-28(49-35)31-25(37)13-8-14-26(31)38/h3-14,18,20,24,27,32H,15-17,19H2,1-2H3,(H,40,43)(H,41,47)(H,44,45).
What are the key properties of 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid?
3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid has a molecular weight of 705.60 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 54393543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).