(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C33H39F2N3O5 — CID 25218537

IUPAC(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H39F2N3O5/c1-8-9-21-14-18(2)28(19(3)15-21)38-32(42)36-27-17-23(22-11-13-25(34)26(35)16-22)10-12-24(27)30(39)37-29(31(40)41)20(4)43-33(5,6)7/h10-17,20,29H,8-9H2,1-7H3,(H,37,39)(H,40,41)(H2,36,38,42)/t20-,29+/m1/s1
InChIKeyQVYCWEMVWQKRJH-OLILMLBXSA-N
MW595.69 g/mol
LogP7.23
Rot. Bonds10

About (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218537) has the molecular formula C33H39F2N3O5 and a molecular weight of 595.69 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218537
Molecular FormulaC33H39F2N3O5
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Name(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H39F2N3O5/c1-8-9-21-14-18(2)28(19(3)15-21)38-32(42)36-27-17-23(22-11-13-25(34)26(35)16-22)10-12-24(27)30(39)37-29(31(40)41)20(4)43-33(5,6)7/h10-17,20,29H,8-9H2,1-7H3,(H,37,39)(H,40,41)(H2,36,38,42)/t20-,29+/m1/s1
InChIKeyQVYCWEMVWQKRJH-OLILMLBXSA-N
XLogP7.23
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218537) is (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is QVYCWEMVWQKRJH-OLILMLBXSA-N. The full InChI is InChI=1S/C33H39F2N3O5/c1-8-9-21-14-18(2)28(19(3)15-21)38-32(42)36-27-17-23(22-11-13-25(34)26(35)16-22)10-12-24(27)30(39)37-29(31(40)41)20(4)43-33(5,6)7/h10-17,20,29H,8-9H2,1-7H3,(H,37,39)(H,40,41)(H2,36,38,42)/t20-,29+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 595.69 g/mol, XLogP of 7.23, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).