4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

C29H37N5O2 — CID 157180412

IUPAC4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESCCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H37N5O2/c1-3-33-15-17-34(18-16-33)29(36)26(32-28(35)24-12-8-22(20-30)9-13-24)5-4-14-31-27-19-25(27)23-10-6-21(2)7-11-23/h6-13,25-27,31H,3-5,14-19H2,1-2H3,(H,32,35)/t25-,26-,27+/m0/s1
InChIKeyRJJKOFXMVBEKLG-GMQQYTKMSA-N
MW487.65 g/mol
LogP3.06
Rot. Bonds10

About 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (PubChem CID 157180412) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
PubChem CID157180412
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESCCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H37N5O2/c1-3-33-15-17-34(18-16-33)29(36)26(32-28(35)24-12-8-22(20-30)9-13-24)5-4-14-31-27-19-25(27)23-10-6-21(2)7-11-23/h6-13,25-27,31H,3-5,14-19H2,1-2H3,(H,32,35)/t25-,26-,27+/m0/s1
InChIKeyRJJKOFXMVBEKLG-GMQQYTKMSA-N
XLogP3.06
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (CID 157180412) is 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is CCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is RJJKOFXMVBEKLG-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-3-33-15-17-34(18-16-33)29(36)26(32-28(35)24-12-8-22(20-30)9-13-24)5-4-14-31-27-19-25(27)23-10-6-21(2)7-11-23/h6-13,25-27,31H,3-5,14-19H2,1-2H3,(H,32,35)/t25-,26-,27+/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 487.65 g/mol, XLogP of 3.06, 10 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-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 157180412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).