methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C32H38BrN3O6 — CID 69348666

IUPACmethyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(Br)cc1C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C32H38BrN3O6/c1-18-15-23(33)16-19(2)27(18)36-31(39)34-26-17-22(21-9-12-24(40-7)13-10-21)11-14-25(26)29(37)35-28(30(38)41-8)20(3)42-32(4,5)6/h9-17,20,28H,1-8H3,(H,35,37)(H2,34,36,39)/t20-,28+/m1/s1
InChIKeyLPIYRSLJMKBVFG-NGOKVRLYSA-N
MW640.58 g/mol
LogP6.86
Rot. Bonds9

About methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69348666) has the molecular formula C32H38BrN3O6 and a molecular weight of 640.58 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID69348666
Molecular FormulaC32H38BrN3O6
Molecular Weight640.58 g/mol
Exact Mass639.19
IUPAC Namemethyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(Br)cc1C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C32H38BrN3O6/c1-18-15-23(33)16-19(2)27(18)36-31(39)34-26-17-22(21-9-12-24(40-7)13-10-21)11-14-25(26)29(37)35-28(30(38)41-8)20(3)42-32(4,5)6/h9-17,20,28H,1-8H3,(H,35,37)(H2,34,36,39)/t20-,28+/m1/s1
InChIKeyLPIYRSLJMKBVFG-NGOKVRLYSA-N
XLogP6.86
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate 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

methyl (2S,3R)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69348318
methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69433953
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
methyl (2S)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69349579
methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69436595
methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 68671708
(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 25218539
potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 68671619
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
(3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 71018625
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69348666) is methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(Br)cc1C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is LPIYRSLJMKBVFG-NGOKVRLYSA-N. The full InChI is InChI=1S/C32H38BrN3O6/c1-18-15-23(33)16-19(2)27(18)36-31(39)34-26-17-22(21-9-12-24(40-7)13-10-21)11-14-25(26)29(37)35-28(30(38)41-8)20(3)42-32(4,5)6/h9-17,20,28H,1-8H3,(H,35,37)(H2,34,36,39)/t20-,28+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 640.58 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69348666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).