(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H29F2N3O5 — CID 11757256

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29F2N3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeyGXPKONUZTDQKCY-HHHXNRCGSA-N
MW549.57 g/mol
LogP5.34
Rot. Bonds9

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 11757256) has the molecular formula C30H29F2N3O5 and a molecular weight of 549.57 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID11757256
Molecular FormulaC30H29F2N3O5
Molecular Weight549.57 g/mol
Exact Mass549.21
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29F2N3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1
InChIKeyGXPKONUZTDQKCY-HHHXNRCGSA-N
XLogP5.34
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 11757256) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(F)c(F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GXPKONUZTDQKCY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29F2N3O5/c31-25-15-12-23(16-26(25)32)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 549.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 11757256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).