benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid

C35H42Cl4N4O8S — CID 68690807

IUPACbenzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)O)C(C)C)OCC
InChIInChI=1S/C35H42Cl4N4O8S/c1-5-50-32(51-6-2)21-42(22(3)4)34(45)29(17-24-12-14-26(37)27(38)16-24)41-33(44)30(43(35(46)47)20-23-10-8-7-9-11-23)19-40-52(48,49)31-15-13-25(36)18-28(31)39/h7-16,18,22,29-30,32,40H,5-6,17,19-21H2,1-4H3,(H,41,44)(H,46,47)
InChIKeySIEOOHBNEIQOQZ-UHFFFAOYSA-N
MW820.62 g/mol
LogP6.49
Rot. Bonds19

About benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid

benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68690807) has the molecular formula C35H42Cl4N4O8S and a molecular weight of 820.62 g/mol. Its IUPAC name is benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid
PubChem CID68690807
Molecular FormulaC35H42Cl4N4O8S
Molecular Weight820.62 g/mol
Exact Mass818.15
IUPAC Namebenzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)O)C(C)C)OCC
InChIInChI=1S/C35H42Cl4N4O8S/c1-5-50-32(51-6-2)21-42(22(3)4)34(45)29(17-24-12-14-26(37)27(38)16-24)41-33(44)30(43(35(46)47)20-23-10-8-7-9-11-23)19-40-52(48,49)31-15-13-25(36)18-28(31)39/h7-16,18,22,29-30,32,40H,5-6,17,19-21H2,1-4H3,(H,41,44)(H,46,47)
InChIKeySIEOOHBNEIQOQZ-UHFFFAOYSA-N
XLogP6.49
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.62
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

[1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate
CID 151774556
benzyl N-[3-[(2,4-dichlorophenyl)sulfonylamino]-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 123240851
benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2,2-difluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 123559220
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262328
[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
CID 67339533
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150941
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100503431
2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151054
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150903
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536294
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821
N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259920

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid (CID 68690807) is benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)O)C(C)C)OCC.
What is the InChIKey of benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is SIEOOHBNEIQOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl4N4O8S/c1-5-50-32(51-6-2)21-42(22(3)4)34(45)29(17-24-12-14-26(37)27(38)16-24)41-33(44)30(43(35(46)47)20-23-10-8-7-9-11-23)19-40-52(48,49)31-15-13-25(36)18-28(31)39/h7-16,18,22,29-30,32,40H,5-6,17,19-21H2,1-4H3,(H,41,44)(H,46,47).
What are the key properties of benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid?
benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 820.62 g/mol, XLogP of 6.49, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68690807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).