N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide

C39H60N6O8S — CID 130239180

IUPACN-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)C(CC(=O)NCC(C)(C)OCCC(C)(C)OC)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C39H60N6O8S/c1-25-21-32(51-8)26(2)27(3)34(25)54(49,50)44-30(23-33(46)42-24-39(6,7)53-20-17-38(4,5)52-9)36(47)43-31(37(48)45-18-11-10-12-19-45)22-28-13-15-29(16-14-28)35(40)41/h13-16,21,30-31,44H,10-12,17-20,22-24H2,1-9H3,(H3,40,41)(H,42,46)(H,43,47)
InChIKeyPSUMGJGNLNGGLM-UHFFFAOYSA-N
MW773.01 g/mol
LogP3.41
Rot. Bonds19

About N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide (PubChem CID 130239180) has the molecular formula C39H60N6O8S and a molecular weight of 773.01 g/mol. Its IUPAC name is N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound NameN-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
PubChem CID130239180
Molecular FormulaC39H60N6O8S
Molecular Weight773.01 g/mol
Exact Mass772.42
IUPAC NameN-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)C(CC(=O)NCC(C)(C)OCCC(C)(C)OC)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C39H60N6O8S/c1-25-21-32(51-8)26(2)27(3)34(25)54(49,50)44-30(23-33(46)42-24-39(6,7)53-20-17-38(4,5)52-9)36(47)43-31(37(48)45-18-11-10-12-19-45)22-28-13-15-29(16-14-28)35(40)41/h13-16,21,30-31,44H,10-12,17-20,22-24H2,1-9H3,(H3,40,41)(H,42,46)(H,43,47)
InChIKeyPSUMGJGNLNGGLM-UHFFFAOYSA-N
XLogP3.41
TPSA202.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.01
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The IUPAC name of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide (CID 130239180) is N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide is [H]/N=C(\N)c1ccc(CC(NC(=O)C(CC(=O)NCC(C)(C)OCCC(C)(C)OC)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The InChIKey is PSUMGJGNLNGGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N6O8S/c1-25-21-32(51-8)26(2)27(3)34(25)54(49,50)44-30(23-33(46)42-24-39(6,7)53-20-17-38(4,5)52-9)36(47)43-31(37(48)45-18-11-10-12-19-45)22-28-13-15-29(16-14-28)35(40)41/h13-16,21,30-31,44H,10-12,17-20,22-24H2,1-9H3,(H3,40,41)(H,42,46)(H,43,47).
What are the key properties of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide has a molecular weight of 773.01 g/mol, XLogP of 3.41, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-N'-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 130239180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).