N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate

C35H44N2O7S-2 — CID 57363382

IUPACN-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)[O-])C(Sc2ccccc2)C(O)C(CC(C)C)(CC(C)C)N(Cc2ccc(OC)cc2)C(=O)[O-])cc1
InChIInChI=1S/C35H46N2O7S/c1-24(2)20-35(21-25(3)4,37(34(41)42)23-27-14-18-29(44-6)19-15-27)31(38)32(45-30-10-8-7-9-11-30)36(33(39)40)22-26-12-16-28(43-5)17-13-26/h7-19,24-25,31-32,38H,20-23H2,1-6H3,(H,39,40)(H,41,42)/p-2
InChIKeyWIOVFFKQBNPHQC-UHFFFAOYSA-L
MW636.81 g/mol
LogP5.00
Rot. Bonds16

About N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate

N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 57363382) has the molecular formula C35H44N2O7S-2 and a molecular weight of 636.81 g/mol. Its IUPAC name is N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound NameN-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID57363382
Molecular FormulaC35H44N2O7S-2
Molecular Weight636.81 g/mol
Exact Mass636.29
IUPAC NameN-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)[O-])C(Sc2ccccc2)C(O)C(CC(C)C)(CC(C)C)N(Cc2ccc(OC)cc2)C(=O)[O-])cc1
InChIInChI=1S/C35H46N2O7S/c1-24(2)20-35(21-25(3)4,37(34(41)42)23-27-14-18-29(44-6)19-15-27)31(38)32(45-30-10-8-7-9-11-30)36(33(39)40)22-26-12-16-28(43-5)17-13-26/h7-19,24-25,31-32,38H,20-23H2,1-6H3,(H,39,40)(H,41,42)/p-2
InChIKeyWIOVFFKQBNPHQC-UHFFFAOYSA-L
XLogP5.00
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
CID 57363504
2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate
CID 10579939
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate
CID 11604096
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 132704907
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342

Frequently Asked Questions

What is the IUPAC name of N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 57363382) is N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)[O-])C(Sc2ccccc2)C(O)C(CC(C)C)(CC(C)C)N(Cc2ccc(OC)cc2)C(=O)[O-])cc1.
What is the InChIKey of N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is WIOVFFKQBNPHQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H46N2O7S/c1-24(2)20-35(21-25(3)4,37(34(41)42)23-27-14-18-29(44-6)19-15-27)31(38)32(45-30-10-8-7-9-11-30)36(33(39)40)22-26-12-16-28(43-5)17-13-26/h7-19,24-25,31-32,38H,20-23H2,1-6H3,(H,39,40)(H,41,42)/p-2.
What are the key properties of N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate?
N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 636.81 g/mol, XLogP of 5.00, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[carboxylato-[(4-methoxyphenyl)methyl]amino]-2-hydroxy-5-methyl-3-(2-methylpropyl)-1-phenylsulfanylhexyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 57363382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).