benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate

C31H37N3O7S — CID 175590611

IUPACbenzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate
SMILESCc1cc(CS(=O)(=O)N[C@H]2CCN(CCOCCNC(=O)OCc3ccccc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C31H37N3O7S/c1-24-20-27(12-13-29(24)40-21-25-8-4-2-5-9-25)23-42(37,38)33-28-14-16-34(30(28)35)17-19-39-18-15-32-31(36)41-22-26-10-6-3-7-11-26/h2-13,20,28,33H,14-19,21-23H2,1H3,(H,32,36)/t28-/m0/s1
InChIKeyLACBIEWGCHYZQK-NDEPHWFRSA-N
MW595.72 g/mol
LogP3.54
Rot. Bonds15

About benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate

benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate (PubChem CID 175590611) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate
PubChem CID175590611
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Namebenzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate
SMILESCc1cc(CS(=O)(=O)N[C@H]2CCN(CCOCCNC(=O)OCc3ccccc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C31H37N3O7S/c1-24-20-27(12-13-29(24)40-21-25-8-4-2-5-9-25)23-42(37,38)33-28-14-16-34(30(28)35)17-19-39-18-15-32-31(36)41-22-26-10-6-3-7-11-26/h2-13,20,28,33H,14-19,21-23H2,1H3,(H,32,36)/t28-/m0/s1
InChIKeyLACBIEWGCHYZQK-NDEPHWFRSA-N
XLogP3.54
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid
CID 175590603
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
benzyl N-[2-[4-(ethylsulfamoyl)-2-methylphenoxy]ethyl]carbamate
CID 110315530
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397607
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
benzyl N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564276
N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate (CID 175590611) is benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate is Cc1cc(CS(=O)(=O)N[C@H]2CCN(CCOCCNC(=O)OCc3ccccc3)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate?
The InChIKey is LACBIEWGCHYZQK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-24-20-27(12-13-29(24)40-21-25-8-4-2-5-9-25)23-42(37,38)33-28-14-16-34(30(28)35)17-19-39-18-15-32-31(36)41-22-26-10-6-3-7-11-26/h2-13,20,28,33H,14-19,21-23H2,1H3,(H,32,36)/t28-/m0/s1.
What are the key properties of benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate?
benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 595.72 g/mol, XLogP of 3.54, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 175590611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).