N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide

C37H40N2O2 — CID 147698647

IUPACN-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
SMILESCc1cccc(CNC(=O)[C@H](CCCCCC2CC2c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H40N2O2/c1-27-12-11-13-28(24-27)26-38-37(41)35(19-10-4-9-18-33-25-34(33)31-16-7-3-8-17-31)39-36(40)32-22-20-30(21-23-32)29-14-5-2-6-15-29/h2-3,5-8,11-17,20-24,33-35H,4,9-10,18-19,25-26H2,1H3,(H,38,41)(H,39,40)/t33?,34?,35-/m0/s1
InChIKeyGSKNEWGJUOGVHF-YLNHBKTGSA-N
MW544.74 g/mol
LogP7.83
Rot. Bonds13

About N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide (PubChem CID 147698647) has the molecular formula C37H40N2O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
PubChem CID147698647
Molecular FormulaC37H40N2O2
Molecular Weight544.74 g/mol
Exact Mass544.31
IUPAC NameN-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
SMILESCc1cccc(CNC(=O)[C@H](CCCCCC2CC2c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H40N2O2/c1-27-12-11-13-28(24-27)26-38-37(41)35(19-10-4-9-18-33-25-34(33)31-16-7-3-8-17-31)39-36(40)32-22-20-30(21-23-32)29-14-5-2-6-15-29/h2-3,5-8,11-17,20-24,33-35H,4,9-10,18-19,25-26H2,1H3,(H,38,41)(H,39,40)/t33?,34?,35-/m0/s1
InChIKeyGSKNEWGJUOGVHF-YLNHBKTGSA-N
XLogP7.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide
CID 158533222
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
CID 90195721
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159527879

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide (CID 147698647) is N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide is Cc1cccc(CNC(=O)[C@H](CCCCCC2CC2c2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide?
The InChIKey is GSKNEWGJUOGVHF-YLNHBKTGSA-N. The full InChI is InChI=1S/C37H40N2O2/c1-27-12-11-13-28(24-27)26-38-37(41)35(19-10-4-9-18-33-25-34(33)31-16-7-3-8-17-31)39-36(40)32-22-20-30(21-23-32)29-14-5-2-6-15-29/h2-3,5-8,11-17,20-24,33-35H,4,9-10,18-19,25-26H2,1H3,(H,38,41)(H,39,40)/t33?,34?,35-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide?
N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide has a molecular weight of 544.74 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 147698647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).