[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate

C35H40N4O6S — CID 90217115

IUPAC[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate
SMILESCCOc1ccc2cc(S(=O)(=O)NC3CCC(C(=O)NC(COC(=O)C(N)Cc4ccccc4)c4ccccc4)CC3)ccc2n1
InChIInChI=1S/C35H40N4O6S/c1-2-44-33-20-15-27-22-29(18-19-31(27)37-33)46(42,43)39-28-16-13-26(14-17-28)34(40)38-32(25-11-7-4-8-12-25)23-45-35(41)30(36)21-24-9-5-3-6-10-24/h3-12,15,18-20,22,26,28,30,32,39H,2,13-14,16-17,21,23,36H2,1H3,(H,38,40)
InChIKeyKFQSZIPTJKMBGD-UHFFFAOYSA-N
MW644.79 g/mol
LogP4.44
Rot. Bonds13

About [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate

[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate (PubChem CID 90217115) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate
PubChem CID90217115
Molecular FormulaC35H40N4O6S
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Name[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate
SMILESCCOc1ccc2cc(S(=O)(=O)NC3CCC(C(=O)NC(COC(=O)C(N)Cc4ccccc4)c4ccccc4)CC3)ccc2n1
InChIInChI=1S/C35H40N4O6S/c1-2-44-33-20-15-27-22-29(18-19-31(27)37-33)46(42,43)39-28-16-13-26(14-17-28)34(40)38-32(25-11-7-4-8-12-25)23-45-35(41)30(36)21-24-9-5-3-6-10-24/h3-12,15,18-20,22,26,28,30,32,39H,2,13-14,16-17,21,23,36H2,1H3,(H,38,40)
InChIKeyKFQSZIPTJKMBGD-UHFFFAOYSA-N
XLogP4.44
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.79
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate?
The IUPAC name of [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate (CID 90217115) is [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate.
What is the SMILES notation for [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate?
The canonical SMILES for [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate is CCOc1ccc2cc(S(=O)(=O)NC3CCC(C(=O)NC(COC(=O)C(N)Cc4ccccc4)c4ccccc4)CC3)ccc2n1.
What is the InChIKey of [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate?
The InChIKey is KFQSZIPTJKMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-2-44-33-20-15-27-22-29(18-19-31(27)37-33)46(42,43)39-28-16-13-26(14-17-28)34(40)38-32(25-11-7-4-8-12-25)23-45-35(41)30(36)21-24-9-5-3-6-10-24/h3-12,15,18-20,22,26,28,30,32,39H,2,13-14,16-17,21,23,36H2,1H3,(H,38,40).
What are the key properties of [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate?
[2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate has a molecular weight of 644.79 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-ethoxyquinolin-6-yl)sulfonylamino]cyclohexanecarbonyl]amino]-2-phenylethyl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 90217115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).