3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide

C41H49N7O4 — CID 176644561

IUPAC3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@H](c2cc(C(N)=O)n(CC)n2)C2Cc3ccccc3C2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H49N7O4/c1-3-37(49)44-35(41(52)47-20-18-46(19-21-47)27-30-10-6-5-7-11-30)22-28-14-16-29(17-15-28)26-43-40(51)38(33-23-31-12-8-9-13-32(31)24-33)34-25-36(39(42)50)48(4-2)45-34/h5-17,25,33,35,38H,3-4,18-24,26-27H2,1-2H3,(H2,42,50)(H,43,51)(H,44,49)/t35-,38+/m1/s1
InChIKeyJBBUBWFXRJSVBM-UXMGRTHOSA-N
MW703.89 g/mol
LogP3.60
Rot. Bonds14

About 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide

3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide (PubChem CID 176644561) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
PubChem CID176644561
Molecular FormulaC41H49N7O4
Molecular Weight703.89 g/mol
Exact Mass703.38
IUPAC Name3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@H](c2cc(C(N)=O)n(CC)n2)C2Cc3ccccc3C2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H49N7O4/c1-3-37(49)44-35(41(52)47-20-18-46(19-21-47)27-30-10-6-5-7-11-30)22-28-14-16-29(17-15-28)26-43-40(51)38(33-23-31-12-8-9-13-32(31)24-33)34-25-36(39(42)50)48(4-2)45-34/h5-17,25,33,35,38H,3-4,18-24,26-27H2,1-2H3,(H2,42,50)(H,43,51)(H,44,49)/t35-,38+/m1/s1
InChIKeyJBBUBWFXRJSVBM-UXMGRTHOSA-N
XLogP3.60
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.89
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-1-(cyclobutylamino)-5-[methyl(2-methylpropyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226884
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 129226318
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethyl-4-fluorophenyl)pyrazole-3-carboxamide
CID 129226319
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(1,1-difluoroethyl)phenyl]pyrazole-3-carboxamide
CID 129226324
N-[(3S)-1-(cyclobutylamino)-5-(3,3-difluoropiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226414
N-[(3S)-1-(cyclobutylamino)-5-[cyclohexyl(methyl)amino]-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226423
N-[(3S)-1-(cyclobutylamino)-5-(dimethylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226548
N-[(3S)-5-(2-azabicyclo[2.2.2]octan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226556
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethylphenyl)pyrazole-3-carboxamide
CID 129226768
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 129226783
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide
CID 129226854
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-ethynylphenyl)pyrazole-3-carboxamide
CID 129226873

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide (CID 176644561) is 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@H](c2cc(C(N)=O)n(CC)n2)C2Cc3ccccc3C2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is JBBUBWFXRJSVBM-UXMGRTHOSA-N. The full InChI is InChI=1S/C41H49N7O4/c1-3-37(49)44-35(41(52)47-20-18-46(19-21-47)27-30-10-6-5-7-11-30)22-28-14-16-29(17-15-28)26-43-40(51)38(33-23-31-12-8-9-13-32(31)24-33)34-25-36(39(42)50)48(4-2)45-34/h5-17,25,33,35,38H,3-4,18-24,26-27H2,1-2H3,(H2,42,50)(H,43,51)(H,44,49)/t35-,38+/m1/s1.
What are the key properties of 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide?
3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 703.89 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 176644561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).