2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate

C35H44N2O7S — CID 10579939

IUPAC2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate
SMILESCOc1ccc(CN(CC(=O)C(Sc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)OCC(C)C)C(=O)OCC(C)C)cc1
InChIInChI=1S/C35H44N2O7S/c1-25(2)23-43-34(39)36(20-27-12-16-29(41-5)17-13-27)22-32(38)33(45-31-10-8-7-9-11-31)37(35(40)44-24-26(3)4)21-28-14-18-30(42-6)19-15-28/h7-19,25-26,33H,20-24H2,1-6H3
InChIKeyURBBYUIVVJFUKT-UHFFFAOYSA-N
MW636.81 g/mol
LogP7.28
Rot. Bonds16

About 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate

2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate (PubChem CID 10579939) has the molecular formula C35H44N2O7S and a molecular weight of 636.81 g/mol. Its IUPAC name is 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate
PubChem CID10579939
Molecular FormulaC35H44N2O7S
Molecular Weight636.81 g/mol
Exact Mass636.29
IUPAC Name2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate
SMILESCOc1ccc(CN(CC(=O)C(Sc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)OCC(C)C)C(=O)OCC(C)C)cc1
InChIInChI=1S/C35H44N2O7S/c1-25(2)23-43-34(39)36(20-27-12-16-29(41-5)17-13-27)22-32(38)33(45-31-10-8-7-9-11-31)37(35(40)44-24-26(3)4)21-28-14-18-30(42-6)19-15-28/h7-19,25-26,33H,20-24H2,1-6H3
InChIKeyURBBYUIVVJFUKT-UHFFFAOYSA-N
XLogP7.28
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
CID 10504485
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 57363382
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
CID 57363504
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate (CID 10579939) is 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate is COc1ccc(CN(CC(=O)C(Sc2ccccc2)N(Cc2ccc(OC)cc2)C(=O)OCC(C)C)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate?
The InChIKey is URBBYUIVVJFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O7S/c1-25(2)23-43-34(39)36(20-27-12-16-29(41-5)17-13-27)22-32(38)33(45-31-10-8-7-9-11-31)37(35(40)44-24-26(3)4)21-28-14-18-30(42-6)19-15-28/h7-19,25-26,33H,20-24H2,1-6H3.
What are the key properties of 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate?
2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate has a molecular weight of 636.81 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate is sourced from PubChem (CID 10579939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).