methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C32H37F2N3O5 — CID 69433953

IUPACmethyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC(C)(C)C
InChIInChI=1S/C32H37F2N3O5/c1-17-13-18(2)27(19(3)14-17)37-31(40)35-26-16-22(21-10-12-24(33)25(34)15-21)9-11-23(26)29(38)36-28(30(39)41-8)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,36,38)(H2,35,37,40)/t20?,28-/m1/s1
InChIKeyOKNCEGVRGUQNPD-VLEDXSGQSA-N
MW581.66 g/mol
LogP6.68
Rot. Bonds8

About methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69433953) has the molecular formula C32H37F2N3O5 and a molecular weight of 581.66 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID69433953
Molecular FormulaC32H37F2N3O5
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC Namemethyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC(C)(C)C
InChIInChI=1S/C32H37F2N3O5/c1-17-13-18(2)27(19(3)14-17)37-31(40)35-26-16-22(21-10-12-24(33)25(34)15-21)9-11-23(26)29(38)36-28(30(39)41-8)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,36,38)(H2,35,37,40)/t20?,28-/m1/s1
InChIKeyOKNCEGVRGUQNPD-VLEDXSGQSA-N
XLogP6.68
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69433953) is methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(C)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is OKNCEGVRGUQNPD-VLEDXSGQSA-N. The full InChI is InChI=1S/C32H37F2N3O5/c1-17-13-18(2)27(19(3)14-17)37-31(40)35-26-16-22(21-10-12-24(33)25(34)15-21)9-11-23(26)29(38)36-28(30(39)41-8)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,36,38)(H2,35,37,40)/t20?,28-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 581.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69433953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).