(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid

C33H39N3O5 — CID 69436385

IUPAC(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3(C)CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C33H39N3O5/c1-20-17-21(2)28(22(3)18-20)35-32(40)34-27-19-24(23-9-12-25(41-5)13-10-23)11-14-26(27)30(37)36-29(31(38)39)33(4)15-7-6-8-16-33/h9-14,17-19,29H,6-8,15-16H2,1-5H3,(H,36,37)(H,38,39)(H2,34,35,40)/t29-/m1/s1
InChIKeyXBGFKMARHLLMMA-GDLZYMKVSA-N
MW557.69 g/mol
LogP7.08
Rot. Bonds8

About (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69436385) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69436385
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3(C)CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C33H39N3O5/c1-20-17-21(2)28(22(3)18-20)35-32(40)34-27-19-24(23-9-12-25(41-5)13-10-23)11-14-26(27)30(37)36-29(31(38)39)33(4)15-7-6-8-16-33/h9-14,17-19,29H,6-8,15-16H2,1-5H3,(H,36,37)(H,38,39)(H2,34,35,40)/t29-/m1/s1
InChIKeyXBGFKMARHLLMMA-GDLZYMKVSA-N
XLogP7.08
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69436385) is (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid is COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C3(C)CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is XBGFKMARHLLMMA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-20-17-21(2)28(22(3)18-20)35-32(40)34-27-19-24(23-9-12-25(41-5)13-10-23)11-14-26(27)30(37)36-29(31(38)39)33(4)15-7-6-8-16-33/h9-14,17-19,29H,6-8,15-16H2,1-5H3,(H,36,37)(H,38,39)(H2,34,35,40)/t29-/m1/s1.
What are the key properties of (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 557.69 g/mol, XLogP of 7.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).