(1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

C36H39N5O7S — CID 145175818

About (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

(1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 145175818) has the molecular formula C36H39N5O7S and a molecular weight of 685.80 g/mol. Its IUPAC name is (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 145175818
• Molecular Formula: C36H39N5O7S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.26
• IUPAC Name: (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)NC(=O)N[C@@]2(C(=O)N(C)c3ccc(OC)cc3)CC2c2ccccc2)cc1
• InChI: InChI=1S/C36H39N5O7S/c1-40(27-15-19-29(47-3)20-16-27)33(42)32(23-25-11-7-5-8-12-25)38-49(45,46)39-35(44)37-36(24-31(36)26-13-9-6-10-14-26)34(43)41(2)28-17-21-30(48-4)22-18-28/h5-22,31-32,38H,23-24H2,1-4H3,(H2,37,39,44)/t31?,32-,36-/m0/s1
• InChIKey: QMJQLWPLZLGCPI-JRESFCNPSA-N
• XLogP: 4.00
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide (CID 145175818) is (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)NC(=O)N[C@@]2(C(=O)N(C)c3ccc(OC)cc3)CC2c2ccccc2)cc1.

What is the InChIKey of (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?

The InChIKey is QMJQLWPLZLGCPI-JRESFCNPSA-N. The full InChI is InChI=1S/C36H39N5O7S/c1-40(27-15-19-29(47-3)20-16-27)33(42)32(23-25-11-7-5-8-12-25)38-49(45,46)39-35(44)37-36(24-31(36)26-13-9-6-10-14-26)34(43)41(2)28-17-21-30(48-4)22-18-28/h5-22,31-32,38H,23-24H2,1-4H3,(H2,37,39,44)/t31?,32-,36-/m0/s1.

What are the key properties of (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide?

(1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 685.80 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 145175818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).