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

C33H40FN3O5 — CID 25218539

IUPAC(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H40FN3O5/c1-8-10-22-15-19(2)28(20(3)16-22)37-32(41)35-27-18-24(23-11-9-12-25(34)17-23)13-14-26(27)30(38)36-29(31(39)40)21(4)42-33(5,6)7/h9,11-18,21,29H,8,10H2,1-7H3,(H,36,38)(H,39,40)(H2,35,37,41)/t21-,29+/m1/s1
InChIKeyHUGDXVNYJFTTHO-PBBNMVCDSA-N
MW577.70 g/mol
LogP7.09
Rot. Bonds10

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

(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218539) has the molecular formula C33H40FN3O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218539
Molecular FormulaC33H40FN3O5
Molecular Weight577.70 g/mol
Exact Mass577.30
IUPAC Name(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H40FN3O5/c1-8-10-22-15-19(2)28(20(3)16-22)37-32(41)35-27-18-24(23-11-9-12-25(34)17-23)13-14-26(27)30(38)36-29(31(39)40)21(4)42-33(5,6)7/h9,11-18,21,29H,8,10H2,1-7H3,(H,36,38)(H,39,40)(H2,35,37,41)/t21-,29+/m1/s1
InChIKeyHUGDXVNYJFTTHO-PBBNMVCDSA-N
XLogP7.09
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)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-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (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) is (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(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-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is HUGDXVNYJFTTHO-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H40FN3O5/c1-8-10-22-15-19(2)28(20(3)16-22)37-32(41)35-27-18-24(23-11-9-12-25(34)17-23)13-14-26(27)30(38)36-29(31(39)40)21(4)42-33(5,6)7/h9,11-18,21,29H,8,10H2,1-7H3,(H,36,38)(H,39,40)(H2,35,37,41)/t21-,29+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 577.70 g/mol, XLogP of 7.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).