(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

C32H36FN3O5 — CID 11649794

IUPAC(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C32H36FN3O5/c1-18-14-19(2)28(20(3)15-18)36-32(40)34-26-17-23(22-11-13-27(41-4)25(33)16-22)10-12-24(26)30(37)35-29(31(38)39)21-8-6-5-7-9-21/h10-17,21,29H,5-9H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t29-/m0/s1
InChIKeyUJXZWSAODAPADZ-LJAQVGFWSA-N
MW561.65 g/mol
LogP6.83
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 11649794) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID11649794
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C32H36FN3O5/c1-18-14-19(2)28(20(3)15-18)36-32(40)34-26-17-23(22-11-13-27(41-4)25(33)16-22)10-12-24(26)30(37)35-29(31(38)39)21-8-6-5-7-9-21/h10-17,21,29H,5-9H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t29-/m0/s1
InChIKeyUJXZWSAODAPADZ-LJAQVGFWSA-N
XLogP6.83
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (CID 11649794) is (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is UJXZWSAODAPADZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-18-14-19(2)28(20(3)15-18)36-32(40)34-26-17-23(22-11-13-27(41-4)25(33)16-22)10-12-24(26)30(37)35-29(31(38)39)21-8-6-5-7-9-21/h10-17,21,29H,5-9H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t29-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 561.65 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 11649794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).