(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

C37H34Cl2N4O9 — CID 54410534

IUPAC(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
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2cc(Cl)cc(Cl)c2)co1)C1Cc2ccccc2C1
InChIInChI=1S/C37H34Cl2N4O9/c1-19(2)33(42-35(48)22-7-8-29-30(13-22)52-18-51-29)37(49)43(26-11-20-5-3-4-6-21(20)12-26)16-31(44)40-27(15-32(45)46)34(47)36-41-28(17-50-36)23-9-24(38)14-25(39)10-23/h3-10,13-14,17,19,26-27,33H,11-12,15-16,18H2,1-2H3,(H,40,44)(H,42,48)(H,45,46)/t27-,33-/m0/s1
InChIKeyVTUQPYUTRNIUTB-CMVGPNDKSA-N
MW749.60 g/mol
LogP4.97
Rot. Bonds13

About (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

(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 (PubChem CID 54410534) has the molecular formula C37H34Cl2N4O9 and a molecular weight of 749.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54410534
Molecular FormulaC37H34Cl2N4O9
Molecular Weight749.60 g/mol
Exact Mass748.17
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2cc(Cl)cc(Cl)c2)co1)C1Cc2ccccc2C1
InChIInChI=1S/C37H34Cl2N4O9/c1-19(2)33(42-35(48)22-7-8-29-30(13-22)52-18-51-29)37(49)43(26-11-20-5-3-4-6-21(20)12-26)16-31(44)40-27(15-32(45)46)34(47)36-41-28(17-50-36)23-9-24(38)14-25(39)10-23/h3-10,13-14,17,19,26-27,33H,11-12,15-16,18H2,1-2H3,(H,40,44)(H,42,48)(H,45,46)/t27-,33-/m0/s1
InChIKeyVTUQPYUTRNIUTB-CMVGPNDKSA-N
XLogP4.97
TPSA177.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
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
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 82322629
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3980906
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55935949

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2cc(Cl)cc(Cl)c2)co1)C1Cc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is VTUQPYUTRNIUTB-CMVGPNDKSA-N. The full InChI is InChI=1S/C37H34Cl2N4O9/c1-19(2)33(42-35(48)22-7-8-29-30(13-22)52-18-51-29)37(49)43(26-11-20-5-3-4-6-21(20)12-26)16-31(44)40-27(15-32(45)46)34(47)36-41-28(17-50-36)23-9-24(38)14-25(39)10-23/h3-10,13-14,17,19,26-27,33H,11-12,15-16,18H2,1-2H3,(H,40,44)(H,42,48)(H,45,46)/t27-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 749.60 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54410534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).