3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

C47H57N7O7S — CID 11549682

IUPAC3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3cc(C(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n(CC(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n3)cccc12
InChIInChI=1S/C47H57N7O7S/c1-53(2)40-23-13-20-36-35(40)19-14-26-44(36)62(58,59)49-28-27-48-46(56)39-29-41(47(57)51-38-22-10-12-25-43(38)61-32-34-17-7-4-8-18-34)54(52-39)30-45(55)50-37-21-9-11-24-42(37)60-31-33-15-5-3-6-16-33/h3-8,13-20,23,26,29,37-38,42-43,49H,9-12,21-22,24-25,27-28,30-32H2,1-2H3,(H,48,56)(H,50,55)(H,51,57)/t37-,38-,42-,43-/m0/s1
InChIKeySFXIDHMZKAIAFD-LIFCYIFXSA-N
MW864.08 g/mol
LogP5.71
Rot. Bonds18

About 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide

3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (PubChem CID 11549682) has the molecular formula C47H57N7O7S and a molecular weight of 864.08 g/mol. Its IUPAC name is 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
PubChem CID11549682
Molecular FormulaC47H57N7O7S
Molecular Weight864.08 g/mol
Exact Mass863.40
IUPAC Name3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3cc(C(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n(CC(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n3)cccc12
InChIInChI=1S/C47H57N7O7S/c1-53(2)40-23-13-20-36-35(40)19-14-26-44(36)62(58,59)49-28-27-48-46(56)39-29-41(47(57)51-38-22-10-12-25-43(38)61-32-34-17-7-4-8-18-34)54(52-39)30-45(55)50-37-21-9-11-24-42(37)60-31-33-15-5-3-6-16-33/h3-8,13-20,23,26,29,37-38,42-43,49H,9-12,21-22,24-25,27-28,30-32H2,1-2H3,(H,48,56)(H,50,55)(H,51,57)/t37-,38-,42-,43-/m0/s1
InChIKeySFXIDHMZKAIAFD-LIFCYIFXSA-N
XLogP5.71
TPSA172.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.08
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide (CID 11549682) is 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3cc(C(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n(CC(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)n3)cccc12.
What is the InChIKey of 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
The InChIKey is SFXIDHMZKAIAFD-LIFCYIFXSA-N. The full InChI is InChI=1S/C47H57N7O7S/c1-53(2)40-23-13-20-36-35(40)19-14-26-44(36)62(58,59)49-28-27-48-46(56)39-29-41(47(57)51-38-22-10-12-25-43(38)61-32-34-17-7-4-8-18-34)54(52-39)30-45(55)50-37-21-9-11-24-42(37)60-31-33-15-5-3-6-16-33/h3-8,13-20,23,26,29,37-38,42-43,49H,9-12,21-22,24-25,27-28,30-32H2,1-2H3,(H,48,56)(H,50,55)(H,51,57)/t37-,38-,42-,43-/m0/s1.
What are the key properties of 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide?
3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide has a molecular weight of 864.08 g/mol, XLogP of 5.71, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11549682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).