benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

C32H29ClN2O6 — CID 126005918

IUPACbenzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H29ClN2O6/c1-22-12-15-26(33)19-28(22)34-30(36)29(35-31(37)39-20-24-8-4-2-5-9-24)18-23-13-16-27(17-14-23)41-32(38)40-21-25-10-6-3-7-11-25/h2-17,19,29H,18,20-21H2,1H3,(H,34,36)(H,35,37)/t29-/m1/s1
InChIKeyQSVPOZHSCLTJLS-GDLZYMKVSA-N
MW573.05 g/mol
LogP6.84
Rot. Bonds10

About benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (PubChem CID 126005918) has the molecular formula C32H29ClN2O6 and a molecular weight of 573.05 g/mol. Its IUPAC name is benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
PubChem CID126005918
Molecular FormulaC32H29ClN2O6
Molecular Weight573.05 g/mol
Exact Mass572.17
IUPAC Namebenzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H29ClN2O6/c1-22-12-15-26(33)19-28(22)34-30(36)29(35-31(37)39-20-24-8-4-2-5-9-24)18-23-13-16-27(17-14-23)41-32(38)40-21-25-10-6-3-7-11-25/h2-17,19,29H,18,20-21H2,1H3,(H,34,36)(H,35,37)/t29-/m1/s1
InChIKeyQSVPOZHSCLTJLS-GDLZYMKVSA-N
XLogP6.84
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
CID 126006102
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126010649
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126005197
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330

Frequently Asked Questions

What is the IUPAC name of benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The IUPAC name of benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (CID 126005918) is benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.
What is the SMILES notation for benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The canonical SMILES for benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The InChIKey is QSVPOZHSCLTJLS-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H29ClN2O6/c1-22-12-15-26(33)19-28(22)34-30(36)29(35-31(37)39-20-24-8-4-2-5-9-24)18-23-13-16-27(17-14-23)41-32(38)40-21-25-10-6-3-7-11-25/h2-17,19,29H,18,20-21H2,1H3,(H,34,36)(H,35,37)/t29-/m1/s1.
What are the key properties of benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate has a molecular weight of 573.05 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is sourced from PubChem (CID 126005918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).