benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate

C39H38N2O5S — CID 21147239

IUPACbenzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate
SMILESCCC(Sc1cccc(N(Cc2ccccc2)C(=O)OCc2ccccc2)c1O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H38N2O5S/c1-2-36(41(27-31-18-9-4-10-19-31)39(44)46-29-33-22-13-6-14-23-33)47-35-25-15-24-34(37(35)42)40(26-30-16-7-3-8-17-30)38(43)45-28-32-20-11-5-12-21-32/h3-25,36,42H,2,26-29H2,1H3
InChIKeyYRNAMYAXIAPRPI-UHFFFAOYSA-N
MW646.81 g/mol
LogP9.40
Rot. Bonds13

About benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate

benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate (PubChem CID 21147239) has the molecular formula C39H38N2O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate
PubChem CID21147239
Molecular FormulaC39H38N2O5S
Molecular Weight646.81 g/mol
Exact Mass646.25
IUPAC Namebenzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate
SMILESCCC(Sc1cccc(N(Cc2ccccc2)C(=O)OCc2ccccc2)c1O)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H38N2O5S/c1-2-36(41(27-31-18-9-4-10-19-31)39(44)46-29-33-22-13-6-14-23-33)47-35-25-15-24-34(37(35)42)40(26-30-16-7-3-8-17-30)38(43)45-28-32-20-11-5-12-21-32/h3-25,36,42H,2,26-29H2,1H3
InChIKeyYRNAMYAXIAPRPI-UHFFFAOYSA-N
XLogP9.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-(2-ethenyl-3-methoxyphenyl)carbamate
CID 102356557
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
2-hydroxyethyl N-benzyl-N-butan-2-ylcarbamate
CID 79345421
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N-ethyl-N-propylcarbamate
CID 126656974

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate (CID 21147239) is benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate is CCC(Sc1cccc(N(Cc2ccccc2)C(=O)OCc2ccccc2)c1O)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate?
The InChIKey is YRNAMYAXIAPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O5S/c1-2-36(41(27-31-18-9-4-10-19-31)39(44)46-29-33-22-13-6-14-23-33)47-35-25-15-24-34(37(35)42)40(26-30-16-7-3-8-17-30)38(43)45-28-32-20-11-5-12-21-32/h3-25,36,42H,2,26-29H2,1H3.
What are the key properties of benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate?
benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate has a molecular weight of 646.81 g/mol, XLogP of 9.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[1-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxyphenyl]sulfanylpropyl]carbamate is sourced from PubChem (CID 21147239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).