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

C32H35N3O5 — CID 87833733

IUPAC(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(C=O)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H35N3O5/c1-19-15-20(2)28(21(3)16-19)35-32(40)33-27-17-25(23-11-9-22(18-36)10-12-23)13-14-26(27)30(37)34-29(31(38)39)24-7-5-4-6-8-24/h9-18,24,29H,4-8H2,1-3H3,(H,34,37)(H,38,39)(H2,33,35,40)/t29-/m0/s1
InChIKeyQODDFYYQGFKQCI-LJAQVGFWSA-N
MW541.65 g/mol
LogP6.50
Rot. Bonds8

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

(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 87833733) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID87833733
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(C=O)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H35N3O5/c1-19-15-20(2)28(21(3)16-19)35-32(40)33-27-17-25(23-11-9-22(18-36)10-12-23)13-14-26(27)30(37)34-29(31(38)39)24-7-5-4-6-8-24/h9-18,24,29H,4-8H2,1-3H3,(H,34,37)(H,38,39)(H2,33,35,40)/t29-/m0/s1
InChIKeyQODDFYYQGFKQCI-LJAQVGFWSA-N
XLogP6.50
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (CID 87833733) is (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(C=O)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is QODDFYYQGFKQCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-19-15-20(2)28(21(3)16-19)35-32(40)33-27-17-25(23-11-9-22(18-36)10-12-23)13-14-26(27)30(37)34-29(31(38)39)24-7-5-4-6-8-24/h9-18,24,29H,4-8H2,1-3H3,(H,34,37)(H,38,39)(H2,33,35,40)/t29-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 541.65 g/mol, XLogP of 6.50, 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-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 87833733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).