N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide

C24H32N6O5S — CID 58610033

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cn[nH]c1
InChIInChI=1S/C24H32N6O5S/c31-21-16-30(36(34,35)22-10-4-5-11-25-22)12-6-9-19(21)28-24(33)20(13-17-7-2-1-3-8-17)29-23(32)18-14-26-27-15-18/h4-5,10-11,14-15,17,19-20H,1-3,6-9,12-13,16H2,(H,26,27)(H,28,33)(H,29,32)/t19-,20-/m0/s1
InChIKeyZCDCABPAKRMGLV-PMACEKPBSA-N
MW516.62 g/mol
LogP1.41
Rot. Bonds8

About N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide (PubChem CID 58610033) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide
PubChem CID58610033
Molecular FormulaC24H32N6O5S
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cn[nH]c1
InChIInChI=1S/C24H32N6O5S/c31-21-16-30(36(34,35)22-10-4-5-11-25-22)12-6-9-19(21)28-24(33)20(13-17-7-2-1-3-8-17)29-23(32)18-14-26-27-15-18/h4-5,10-11,14-15,17,19-20H,1-3,6-9,12-13,16H2,(H,26,27)(H,28,33)(H,29,32)/t19-,20-/m0/s1
InChIKeyZCDCABPAKRMGLV-PMACEKPBSA-N
XLogP1.41
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide (CID 58610033) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cn[nH]c1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is ZCDCABPAKRMGLV-PMACEKPBSA-N. The full InChI is InChI=1S/C24H32N6O5S/c31-21-16-30(36(34,35)22-10-4-5-11-25-22)12-6-9-19(21)28-24(33)20(13-17-7-2-1-3-8-17)29-23(32)18-14-26-27-15-18/h4-5,10-11,14-15,17,19-20H,1-3,6-9,12-13,16H2,(H,26,27)(H,28,33)(H,29,32)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 58610033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).