benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate

C32H34ClN5O4 — CID 67602655

IUPACbenzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
SMILESCC(CNC(=O)CN(Cc1ccccc1Cl)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C32H34ClN5O4/c1-23(25-12-6-3-7-13-25)16-35-30(39)20-38(19-26-14-8-9-15-28(26)33)31(40)27(29-18-34-22-37-29)17-36-32(41)42-21-24-10-4-2-5-11-24/h2-15,18,22-23,27H,16-17,19-21H2,1H3,(H,34,37)(H,35,39)(H,36,41)/t23?,27-/m0/s1
InChIKeyQELMVYXJVRSOPP-JVHFYALYSA-N
MW588.11 g/mol
LogP5.02
Rot. Bonds13

About benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate

benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate (PubChem CID 67602655) has the molecular formula C32H34ClN5O4 and a molecular weight of 588.11 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
PubChem CID67602655
Molecular FormulaC32H34ClN5O4
Molecular Weight588.11 g/mol
Exact Mass587.23
IUPAC Namebenzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
SMILESCC(CNC(=O)CN(Cc1ccccc1Cl)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C32H34ClN5O4/c1-23(25-12-6-3-7-13-25)16-35-30(39)20-38(19-26-14-8-9-15-28(26)33)31(40)27(29-18-34-22-37-29)17-36-32(41)42-21-24-10-4-2-5-11-24/h2-15,18,22-23,27H,16-17,19-21H2,1H3,(H,34,37)(H,35,39)(H,36,41)/t23?,27-/m0/s1
InChIKeyQELMVYXJVRSOPP-JVHFYALYSA-N
XLogP5.02
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
CID 70212167
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
CID 54237168
benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 67602612
benzyl N-[(2S)-1-[[2-[[2-(2-chlorophenyl)-2-phenylethyl]amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 54503149
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
benzyl N-[(2S)-1-[[2-[(2-cyano-2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 11802593
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 70392136
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-phenylpropyl)acetamide
CID 18087937
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
CID 70153695
2-[[2-oxo-2-(2-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
CID 79272517

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate (CID 67602655) is benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate is CC(CNC(=O)CN(Cc1ccccc1Cl)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?
The InChIKey is QELMVYXJVRSOPP-JVHFYALYSA-N. The full InChI is InChI=1S/C32H34ClN5O4/c1-23(25-12-6-3-7-13-25)16-35-30(39)20-38(19-26-14-8-9-15-28(26)33)31(40)27(29-18-34-22-37-29)17-36-32(41)42-21-24-10-4-2-5-11-24/h2-15,18,22-23,27H,16-17,19-21H2,1H3,(H,34,37)(H,35,39)(H,36,41)/t23?,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate?
benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate has a molecular weight of 588.11 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 67602655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).