N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C38H50N6O4 — CID 159732306

IUPACN-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)C[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H50N6O4/c1-4-33(45)25-30(38(48)44-22-21-42(2)26-32(44)24-27-11-7-5-8-12-27)23-28-15-17-31(18-16-28)40-37(47)35(29-13-9-6-10-14-29)41-36(46)34-19-20-39-43(34)3/h5,7-8,11-12,15-20,29-30,32,35H,4,6,9-10,13-14,21-26H2,1-3H3,(H,40,47)(H,41,46)/t30-,32-,35-/m0/s1
InChIKeyNBJMKMQZIRGPJL-HCGADUKBSA-N
MW654.86 g/mol
LogP4.65
Rot. Bonds13

About N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 159732306) has the molecular formula C38H50N6O4 and a molecular weight of 654.86 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID159732306
Molecular FormulaC38H50N6O4
Molecular Weight654.86 g/mol
Exact Mass654.39
IUPAC NameN-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)C[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H50N6O4/c1-4-33(45)25-30(38(48)44-22-21-42(2)26-32(44)24-27-11-7-5-8-12-27)23-28-15-17-31(18-16-28)40-37(47)35(29-13-9-6-10-14-29)41-36(46)34-19-20-39-43(34)3/h5,7-8,11-12,15-20,29-30,32,35H,4,6,9-10,13-14,21-26H2,1-3H3,(H,40,47)(H,41,46)/t30-,32-,35-/m0/s1
InChIKeyNBJMKMQZIRGPJL-HCGADUKBSA-N
XLogP4.65
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.86
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 159732306) is N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)C[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C)C[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is NBJMKMQZIRGPJL-HCGADUKBSA-N. The full InChI is InChI=1S/C38H50N6O4/c1-4-33(45)25-30(38(48)44-22-21-42(2)26-32(44)24-27-11-7-5-8-12-27)23-28-15-17-31(18-16-28)40-37(47)35(29-13-9-6-10-14-29)41-36(46)34-19-20-39-43(34)3/h5,7-8,11-12,15-20,29-30,32,35H,4,6,9-10,13-14,21-26H2,1-3H3,(H,40,47)(H,41,46)/t30-,32-,35-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 654.86 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159732306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).