benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate

C32H34ClN5O4S — CID 70188420

IUPACbenzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate
SMILESCS(=O)(=O)CC[C@@H](CN(Cc1cccc(Cl)c1)C(=O)OCc1ccccc1)NC(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C32H34ClN5O4S/c1-43(40,41)15-14-29(37-30(31-19-35-23-36-31)17-24-10-12-25(18-34)13-11-24)21-38(20-27-8-5-9-28(33)16-27)32(39)42-22-26-6-3-2-4-7-26/h2-13,16,19,23,29-30,37H,14-15,17,20-22H2,1H3,(H,35,36)/t29-,30?/m0/s1
InChIKeyLNVPVEBNZVPAGS-UFXYQILXSA-N
MW620.18 g/mol
LogP5.45
Rot. Bonds14

About benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate

benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate (PubChem CID 70188420) has the molecular formula C32H34ClN5O4S and a molecular weight of 620.18 g/mol. Its IUPAC name is benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate
PubChem CID70188420
Molecular FormulaC32H34ClN5O4S
Molecular Weight620.18 g/mol
Exact Mass619.20
IUPAC Namebenzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate
SMILESCS(=O)(=O)CC[C@@H](CN(Cc1cccc(Cl)c1)C(=O)OCc1ccccc1)NC(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C32H34ClN5O4S/c1-43(40,41)15-14-29(37-30(31-19-35-23-36-31)17-24-10-12-25(18-34)13-11-24)21-38(20-27-8-5-9-28(33)16-27)32(39)42-22-26-6-3-2-4-7-26/h2-13,16,19,23,29-30,37H,14-15,17,20-22H2,1H3,(H,35,36)/t29-,30?/m0/s1
InChIKeyLNVPVEBNZVPAGS-UFXYQILXSA-N
XLogP5.45
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.18
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl] N-(3-chlorophenyl)carbamate;hydrochloride
CID 70283922
4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
CID 67571124
N-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-N-(3-phenylpropyl)acetamide
CID 54394082
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(4-cyanophenyl)butanoic acid
CID 67360113
(3S)-N-[(3-chlorophenyl)methyl]-2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70179757
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
CID 67619389
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
benzyl 2-[3-cyano-N-(1H-imidazol-5-ylmethyl)anilino]acetate
CID 70278580
4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 70287956
4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 54324948

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate?
The IUPAC name of benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate (CID 70188420) is benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate?
The canonical SMILES for benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate is CS(=O)(=O)CC[C@@H](CN(Cc1cccc(Cl)c1)C(=O)OCc1ccccc1)NC(Cc1ccc(C#N)cc1)c1cnc[nH]1.
What is the InChIKey of benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate?
The InChIKey is LNVPVEBNZVPAGS-UFXYQILXSA-N. The full InChI is InChI=1S/C32H34ClN5O4S/c1-43(40,41)15-14-29(37-30(31-19-35-23-36-31)17-24-10-12-25(18-34)13-11-24)21-38(20-27-8-5-9-28(33)16-27)32(39)42-22-26-6-3-2-4-7-26/h2-13,16,19,23,29-30,37H,14-15,17,20-22H2,1H3,(H,35,36)/t29-,30?/m0/s1.
What are the key properties of benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate?
benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate has a molecular weight of 620.18 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3-chlorophenyl)methyl]-N-[(2S)-2-[[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-4-methylsulfonylbutyl]carbamate is sourced from PubChem (CID 70188420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).