4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

C29H33N6O2+ — CID 160745577

IUPAC4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CC3=N[N+](C)=CC3C2)cc1
InChIInChI=1S/C29H32N6O2/c1-19-5-9-21(10-6-19)24-14-26(24)31-13-3-4-25(32-28(36)22-11-7-20(15-30)8-12-22)29(37)35-17-23-16-34(2)33-27(23)18-35/h5-12,16,23-26,31H,3-4,13-14,17-18H2,1-2H3/p+1/t23?,24-,25-,26+/m0/s1
InChIKeyUUMBAQAMFGUKLA-GHMBPFNYSA-O
MW497.62 g/mol
LogP2.43
Rot. Bonds9

About 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (PubChem CID 160745577) has the molecular formula C29H33N6O2+ and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
PubChem CID160745577
Molecular FormulaC29H33N6O2+
Molecular Weight497.62 g/mol
Exact Mass497.27
IUPAC Name4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CC3=N[N+](C)=CC3C2)cc1
InChIInChI=1S/C29H32N6O2/c1-19-5-9-21(10-6-19)24-14-26(24)31-13-3-4-25(32-28(36)22-11-7-20(15-30)8-12-22)29(37)35-17-23-16-34(2)33-27(23)18-35/h5-12,16,23-26,31H,3-4,13-14,17-18H2,1-2H3/p+1/t23?,24-,25-,26+/m0/s1
InChIKeyUUMBAQAMFGUKLA-GHMBPFNYSA-O
XLogP2.43
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (CID 160745577) is 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(C#N)cc2)C(=O)N2CC3=N[N+](C)=CC3C2)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is UUMBAQAMFGUKLA-GHMBPFNYSA-O. The full InChI is InChI=1S/C29H32N6O2/c1-19-5-9-21(10-6-19)24-14-26(24)31-13-3-4-25(32-28(36)22-11-7-20(15-30)8-12-22)29(37)35-17-23-16-34(2)33-27(23)18-35/h5-12,16,23-26,31H,3-4,13-14,17-18H2,1-2H3/p+1/t23?,24-,25-,26+/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 497.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-1-(2-methyl-4,6-dihydro-3aH-pyrrolo[3,4-c]pyrazol-2-ium-5-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 160745577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).