N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide

C36H31ClN4O4 — CID 90700525

IUPACN-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide
SMILESCCC(NC(=O)[C@H](Cc1c[nH]c2cccc(C)c12)NC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H31ClN4O4/c1-3-27(33(42)36-41-28-11-4-5-13-31(28)45-36)39-35(44)30(19-25-20-38-29-12-6-8-21(2)32(25)29)40-34(43)23-16-14-22(15-17-23)24-9-7-10-26(37)18-24/h4-18,20,27,30,38H,3,19H2,1-2H3,(H,39,44)(H,40,43)/t27?,30-/m0/s1
InChIKeyZTCNLGKUVOVMNI-MILIPEGGSA-N
MW619.12 g/mol
LogP7.06
Rot. Bonds10

About N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide

N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide (PubChem CID 90700525) has the molecular formula C36H31ClN4O4 and a molecular weight of 619.12 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide
PubChem CID90700525
Molecular FormulaC36H31ClN4O4
Molecular Weight619.12 g/mol
Exact Mass618.20
IUPAC NameN-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide
SMILESCCC(NC(=O)[C@H](Cc1c[nH]c2cccc(C)c12)NC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H31ClN4O4/c1-3-27(33(42)36-41-28-11-4-5-13-31(28)45-36)39-35(44)30(19-25-20-38-29-12-6-8-21(2)32(25)29)40-34(43)23-16-14-22(15-17-23)24-9-7-10-26(37)18-24/h4-18,20,27,30,38H,3,19H2,1-2H3,(H,39,44)(H,40,43)/t27?,30-/m0/s1
InChIKeyZTCNLGKUVOVMNI-MILIPEGGSA-N
XLogP7.06
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide with MolForge

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-5-(1H-indol-4-yl)phenyl]acetamide
CID 15603614
5-(3-chlorophenyl)-2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-1,3-oxazole
CID 72708414
3-{7-[5-(3-Chlorophenyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215788
5-[2-(4-Chlorophenoxy)acetamido]-1-[(2,5-dimethylphenyl)methyl]-N-[2-(pyridin-2-YL)ethyl]-1H-indole-2-carboxamide
CID 83276302
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
CID 9894975
N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
CID 10009182
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
CID 10077337
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(2,4,6-trifluorophenyl)propan-2-yl]-4-(2-chlorophenyl)benzamide
CID 10258328
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide
CID 10438580
N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
CID 10483926
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-1,3-benzoxazole-2-carboxamide
CID 57551296
N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide
CID 69773751

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide?
The IUPAC name of N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide (CID 90700525) is N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide?
The canonical SMILES for N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide is CCC(NC(=O)[C@H](Cc1c[nH]c2cccc(C)c12)NC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide?
The InChIKey is ZTCNLGKUVOVMNI-MILIPEGGSA-N. The full InChI is InChI=1S/C36H31ClN4O4/c1-3-27(33(42)36-41-28-11-4-5-13-31(28)45-36)39-35(44)30(19-25-20-38-29-12-6-8-21(2)32(25)29)40-34(43)23-16-14-22(15-17-23)24-9-7-10-26(37)18-24/h4-18,20,27,30,38H,3,19H2,1-2H3,(H,39,44)(H,40,43)/t27?,30-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide?
N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide has a molecular weight of 619.12 g/mol, XLogP of 7.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-(4-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-chlorophenyl)benzamide is sourced from PubChem (CID 90700525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).