(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C30H34F2N4O5 — CID 58994743

IUPAC(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)cnc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C30H34F2N4O5/c1-15-10-16(2)24(17(3)11-15)36-29(40)34-23-13-20(19-8-9-21(31)22(32)12-19)14-33-26(23)27(37)35-25(28(38)39)18(4)41-30(5,6)7/h8-14,18,25H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t18-,25+/m1/s1
InChIKeyLIHSRJNOPAZOAQ-CJAUYULYSA-N
MW568.62 g/mol
LogP5.98
Rot. Bonds8

About (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 58994743) has the molecular formula C30H34F2N4O5 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID58994743
Molecular FormulaC30H34F2N4O5
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)cnc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C30H34F2N4O5/c1-15-10-16(2)24(17(3)11-15)36-29(40)34-23-13-20(19-8-9-21(31)22(32)12-19)14-33-26(23)27(37)35-25(28(38)39)18(4)41-30(5,6)7/h8-14,18,25H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t18-,25+/m1/s1
InChIKeyLIHSRJNOPAZOAQ-CJAUYULYSA-N
XLogP5.98
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]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-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 58994743) is (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)cnc2C(=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-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is LIHSRJNOPAZOAQ-CJAUYULYSA-N. The full InChI is InChI=1S/C30H34F2N4O5/c1-15-10-16(2)24(17(3)11-15)36-29(40)34-23-13-20(19-8-9-21(31)22(32)12-19)14-33-26(23)27(37)35-25(28(38)39)18(4)41-30(5,6)7/h8-14,18,25H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t18-,25+/m1/s1.
What are the key properties of (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 568.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[5-(3,4-difluorophenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 58994743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).