3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

C40H49N5O8S — CID 11498689

IUPAC3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)c1
InChIInChI=1S/C40H49N5O8S/c1-50-30-21-22-36(51-2)37(23-30)54(48,49)44-38-24-33(40(47)42-32-18-10-12-20-35(32)53-27-29-15-7-4-8-16-29)45(43-38)25-39(46)41-31-17-9-11-19-34(31)52-26-28-13-5-3-6-14-28/h3-8,13-16,21-24,31-32,34-35H,9-12,17-20,25-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/t31-,32-,34-,35-/m0/s1
InChIKeyZAUNUHXXRNXHKG-IIFAZUGRSA-N
MW759.93 g/mol
LogP5.60
Rot. Bonds16

About 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (PubChem CID 11498689) has the molecular formula C40H49N5O8S and a molecular weight of 759.93 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
PubChem CID11498689
Molecular FormulaC40H49N5O8S
Molecular Weight759.93 g/mol
Exact Mass759.33
IUPAC Name3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)c1
InChIInChI=1S/C40H49N5O8S/c1-50-30-21-22-36(51-2)37(23-30)54(48,49)44-38-24-33(40(47)42-32-18-10-12-20-35(32)53-27-29-15-7-4-8-16-29)45(43-38)25-39(46)41-31-17-9-11-19-34(31)52-26-28-13-5-3-6-14-28/h3-8,13-16,21-24,31-32,34-35H,9-12,17-20,25-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/t31-,32-,34-,35-/m0/s1
InChIKeyZAUNUHXXRNXHKG-IIFAZUGRSA-N
XLogP5.60
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (CID 11498689) is 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The InChIKey is ZAUNUHXXRNXHKG-IIFAZUGRSA-N. The full InChI is InChI=1S/C40H49N5O8S/c1-50-30-21-22-36(51-2)37(23-30)54(48,49)44-38-24-33(40(47)42-32-18-10-12-20-35(32)53-27-29-15-7-4-8-16-29)45(43-38)25-39(46)41-31-17-9-11-19-34(31)52-26-28-13-5-3-6-14-28/h3-8,13-16,21-24,31-32,34-35H,9-12,17-20,25-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/t31-,32-,34-,35-/m0/s1.
What are the key properties of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide has a molecular weight of 759.93 g/mol, XLogP of 5.60, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 11498689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).