N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C32H40N8O4 — CID 154677596

IUPACN-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccnn1C)C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H40N8O4/c1-22(34-30(42)28-14-15-33-38(28)2)29(41)35-25-10-8-23(9-11-25)20-27(37-32(44)36-26-12-13-26)31(43)40-18-16-39(17-19-40)21-24-6-4-3-5-7-24/h3-11,14-15,22,26-27H,12-13,16-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,27+/m0/s1
InChIKeyWURPSQISGJDNOP-WXVAWEFUSA-N
MW600.72 g/mol
LogP1.89
Rot. Bonds11

About N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 154677596) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID154677596
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC NameN-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccnn1C)C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H40N8O4/c1-22(34-30(42)28-14-15-33-38(28)2)29(41)35-25-10-8-23(9-11-25)20-27(37-32(44)36-26-12-13-26)31(43)40-18-16-39(17-19-40)21-24-6-4-3-5-7-24/h3-11,14-15,22,26-27H,12-13,16-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,27+/m0/s1
InChIKeyWURPSQISGJDNOP-WXVAWEFUSA-N
XLogP1.89
TPSA140.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-[4-[3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024623
N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024947
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024955
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024611
N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618493
N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 154618510
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024808
N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155035783
4-benzyl-N-[(2R)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 97038502
1-(1-benzylpiperidin-4-yl)-3-(2-methylpyrazol-3-yl)urea
CID 108813846

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 154677596) is N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is C[C@H](NC(=O)c1ccnn1C)C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WURPSQISGJDNOP-WXVAWEFUSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-22(34-30(42)28-14-15-33-38(28)2)29(41)35-25-10-8-23(9-11-25)20-27(37-32(44)36-26-12-13-26)31(43)40-18-16-39(17-19-40)21-24-6-4-3-5-7-24/h3-11,14-15,22,26-27H,12-13,16-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-2-(cyclopropylcarbamoylamino)-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).