N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride

C41H42ClN3O2 — CID 118411687

IUPACN-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H41N3O2.ClH/c45-40(35-24-22-33(23-25-35)31-14-4-1-5-15-31)44-38(21-10-11-26-42-39-28-37(39)34-18-8-3-9-19-34)41(46)43-29-30-13-12-20-36(27-30)32-16-6-2-7-17-32;/h1-9,12-20,22-25,27,37-39,42H,10-11,21,26,28-29H2,(H,43,46)(H,44,45);1H/t37-,38?,39+;/m0./s1
InChIKeyJJWSJVWGLWGOLB-UBCPUCGZSA-N
MW644.26 g/mol
LogP8.17
Rot. Bonds14

About N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride

N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride (PubChem CID 118411687) has the molecular formula C41H42ClN3O2 and a molecular weight of 644.26 g/mol. Its IUPAC name is N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
PubChem CID118411687
Molecular FormulaC41H42ClN3O2
Molecular Weight644.26 g/mol
Exact Mass643.30
IUPAC NameN-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H41N3O2.ClH/c45-40(35-24-22-33(23-25-35)31-14-4-1-5-15-31)44-38(21-10-11-26-42-39-28-37(39)34-18-8-3-9-19-34)41(46)43-29-30-13-12-20-36(27-30)32-16-6-2-7-17-32;/h1-9,12-20,22-25,27,37-39,42H,10-11,21,26,28-29H2,(H,43,46)(H,44,45);1H/t37-,38?,39+;/m0./s1
InChIKeyJJWSJVWGLWGOLB-UBCPUCGZSA-N
XLogP8.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.26
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-chlorophenyl)methylamino]-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411699
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
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
N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-7-(2-phenylcyclopropyl)heptan-2-yl]-4-phenylbenzamide
CID 147698647
tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
CID 118411594
N-[(2S)-1-[amino(benzyl)amino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]-4-methylbenzamide
CID 118423036
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
2-amino-N-[(3-fluorophenyl)methyl]-6-[(2-phenylcyclopropyl)amino]hexanamide;dihydrochloride
CID 118411559
2-amino-N-benzyl-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide
CID 74538696
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
2-amino-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]hexanamide
CID 118411694

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride (CID 118411687) is N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride is Cl.O=C(NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?
The InChIKey is JJWSJVWGLWGOLB-UBCPUCGZSA-N. The full InChI is InChI=1S/C41H41N3O2.ClH/c45-40(35-24-22-33(23-25-35)31-14-4-1-5-15-31)44-38(21-10-11-26-42-39-28-37(39)34-18-8-3-9-19-34)41(46)43-29-30-13-12-20-36(27-30)32-16-6-2-7-17-32;/h1-9,12-20,22-25,27,37-39,42H,10-11,21,26,28-29H2,(H,43,46)(H,44,45);1H/t37-,38?,39+;/m0./s1.
What are the key properties of N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride?
N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride has a molecular weight of 644.26 g/mol, XLogP of 8.17, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 118411687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).