methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

C31H33Cl2N5O5S — CID 66938993

IUPACmethyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
SMILESCCS(=O)(=O)C(N)c1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1
InChIInChI=1S/C31H33Cl2N5O5S/c1-3-44(41,42)29(34)24-15-12-22(32)18-21(24)11-16-26(39)36-25(17-19-7-5-4-6-8-19)30-37-27(28(33)38-30)20-9-13-23(14-10-20)35-31(40)43-2/h4-10,12-15,18,25,29H,3,11,16-17,34H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/t25-,29?/m0/s1
InChIKeyLJLFXWLBYNKGED-GMMLNUAGSA-N
MW658.61 g/mol
LogP5.99
Rot. Bonds12

About methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66938993) has the molecular formula C31H33Cl2N5O5S and a molecular weight of 658.61 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID66938993
Molecular FormulaC31H33Cl2N5O5S
Molecular Weight658.61 g/mol
Exact Mass657.16
IUPAC Namemethyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
SMILESCCS(=O)(=O)C(N)c1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1
InChIInChI=1S/C31H33Cl2N5O5S/c1-3-44(41,42)29(34)24-15-12-22(32)18-21(24)11-16-26(39)36-25(17-19-7-5-4-6-8-19)30-37-27(28(33)38-30)20-9-13-23(14-10-20)35-31(40)43-2/h4-10,12-15,18,25,29H,3,11,16-17,34H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/t25-,29?/m0/s1
InChIKeyLJLFXWLBYNKGED-GMMLNUAGSA-N
XLogP5.99
TPSA156.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate with MolForge

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Related Compounds

methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-[(hexanoylamino)methyl]phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 59559802
methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59559755
methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938725
methyl N-[4-[5-chloro-2-[1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938724
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66939135
N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
CID 76693839
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide
CID 24764680
methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(dimethylcarbamoyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 24764776
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
CID 24764584
[5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate
CID 67211891
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (CID 66938993) is methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is CCS(=O)(=O)C(N)c1ccc(Cl)cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc(NC(=O)OC)cc2)c(Cl)[nH]1.
What is the InChIKey of methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is LJLFXWLBYNKGED-GMMLNUAGSA-N. The full InChI is InChI=1S/C31H33Cl2N5O5S/c1-3-44(41,42)29(34)24-15-12-22(32)18-21(24)11-16-26(39)36-25(17-19-7-5-4-6-8-19)30-37-27(28(33)38-30)20-9-13-23(14-10-20)35-31(40)43-2/h4-10,12-15,18,25,29H,3,11,16-17,34H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/t25-,29?/m0/s1.
What are the key properties of methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 658.61 g/mol, XLogP of 5.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(1S)-1-[3-[2-[amino(ethylsulfonyl)methyl]-5-chlorophenyl]propanoylamino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66938993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).