N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride

C49H49ClN4O4 — CID 158155558

IUPACN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O3.C22H20N2O.ClH/c1-27(2,3)32-26(31)29-24-17-23(24)19-12-14-22(15-13-19)28-25(30)21-11-7-10-20(16-21)18-8-5-4-6-9-18;23-21-14-20(21)16-9-11-19(12-10-16)24-22(25)18-8-4-7-17(13-18)15-5-2-1-3-6-15;/h4-16,23-24H,17H2,1-3H3,(H,28,30)(H,29,31);1-13,20-21H,14,23H2,(H,24,25);1H/t23-,24+;20-,21+;/m00./s1
InChIKeyNJRYUBORTLVBOA-IISOSXICSA-N
MW793.41 g/mol
LogP10.83
Rot. Bonds9

About N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride

N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride (PubChem CID 158155558) has the molecular formula C49H49ClN4O4 and a molecular weight of 793.41 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride
PubChem CID158155558
Molecular FormulaC49H49ClN4O4
Molecular Weight793.41 g/mol
Exact Mass792.34
IUPAC NameN-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O3.C22H20N2O.ClH/c1-27(2,3)32-26(31)29-24-17-23(24)19-12-14-22(15-13-19)28-25(30)21-11-7-10-20(16-21)18-8-5-4-6-9-18;23-21-14-20(21)16-9-11-19(12-10-16)24-22(25)18-8-4-7-17(13-18)15-5-2-1-3-6-15;/h4-16,23-24H,17H2,1-3H3,(H,28,30)(H,29,31);1-13,20-21H,14,23H2,(H,24,25);1H/t23-,24+;20-,21+;/m00./s1
InChIKeyNJRYUBORTLVBOA-IISOSXICSA-N
XLogP10.83
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.41
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214249
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
[2-[4-[(3-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214092
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
[2-[4-[(4-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214035
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
CID 67457237
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride?
The IUPAC name of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride (CID 158155558) is N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride.
What is the SMILES notation for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride?
The canonical SMILES for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride?
The InChIKey is NJRYUBORTLVBOA-IISOSXICSA-N. The full InChI is InChI=1S/C27H28N2O3.C22H20N2O.ClH/c1-27(2,3)32-26(31)29-24-17-23(24)19-12-14-22(15-13-19)28-25(30)21-11-7-10-20(16-21)18-8-5-4-6-9-18;23-21-14-20(21)16-9-11-19(12-10-16)24-22(25)18-8-4-7-17(13-18)15-5-2-1-3-6-15;/h4-16,23-24H,17H2,1-3H3,(H,28,30)(H,29,31);1-13,20-21H,14,23H2,(H,24,25);1H/t23-,24+;20-,21+;/m00./s1.
What are the key properties of N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride?
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride has a molecular weight of 793.41 g/mol, XLogP of 10.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride is sourced from PubChem (CID 158155558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).