N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate

C28H33N2O6S2- — CID 57363504

IUPACN-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C28H34N2O6S2/c1-21(2)18-29(38(34,35)25-16-14-23(36-3)15-17-25)20-26(31)27(37-24-12-8-5-9-13-24)30(28(32)33)19-22-10-6-4-7-11-22/h4-17,21,26-27,31H,18-20H2,1-3H3,(H,32,33)/p-1
InChIKeyRTJVWHZXKUNLQS-UHFFFAOYSA-M
MW557.71 g/mol
LogP3.67
Rot. Bonds13

About N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate

N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate (PubChem CID 57363504) has the molecular formula C28H33N2O6S2- and a molecular weight of 557.71 g/mol. Its IUPAC name is N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
PubChem CID57363504
Molecular FormulaC28H33N2O6S2-
Molecular Weight557.71 g/mol
Exact Mass557.18
IUPAC NameN-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(Cc2ccccc2)C(=O)[O-])cc1
InChIInChI=1S/C28H34N2O6S2/c1-21(2)18-29(38(34,35)25-16-14-23(36-3)15-17-25)20-26(31)27(37-24-12-8-5-9-13-24)30(28(32)33)19-22-10-6-4-7-11-22/h4-17,21,26-27,31H,18-20H2,1-3H3,(H,32,33)/p-1
InChIKeyRTJVWHZXKUNLQS-UHFFFAOYSA-M
XLogP3.67
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363503
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57273465
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 23385512
benzyl-[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 66891819
N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 57363382
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide
CID 10578740
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate?
The IUPAC name of N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate (CID 57363504) is N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate.
What is the SMILES notation for N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate?
The canonical SMILES for N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(Cc2ccccc2)C(=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate?
The InChIKey is RTJVWHZXKUNLQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N2O6S2/c1-21(2)18-29(38(34,35)25-16-14-23(36-3)15-17-25)20-26(31)27(37-24-12-8-5-9-13-24)30(28(32)33)19-22-10-6-4-7-11-22/h4-17,21,26-27,31H,18-20H2,1-3H3,(H,32,33)/p-1.
What are the key properties of N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate?
N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate has a molecular weight of 557.71 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate is sourced from PubChem (CID 57363504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).