methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate

C33H42F2N4O6S — CID 67532277

IUPACmethyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1-c1cccc(F)c1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C33H42F2N4O6S/c1-22(2)20-39(46(43,44)27-14-15-29(35)30(36)19-27)26(21-40)12-6-7-16-37-32(41)31(38-33(42)45-3)18-24-9-4-5-13-28(24)23-10-8-11-25(34)17-23/h4-5,8-11,13-15,17,19,22,26,31,40H,6-7,12,16,18,20-21,36H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyHPXYFZZGYQDNDJ-UHFFFAOYSA-N
MW660.78 g/mol
LogP4.48
Rot. Bonds16

About methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 67532277) has the molecular formula C33H42F2N4O6S and a molecular weight of 660.78 g/mol. Its IUPAC name is methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID67532277
Molecular FormulaC33H42F2N4O6S
Molecular Weight660.78 g/mol
Exact Mass660.28
IUPAC Namemethyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1-c1cccc(F)c1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C33H42F2N4O6S/c1-22(2)20-39(46(43,44)27-14-15-29(35)30(36)19-27)26(21-40)12-6-7-16-37-32(41)31(38-33(42)45-3)18-24-9-4-5-13-28(24)23-10-8-11-25(34)17-23/h4-5,8-11,13-15,17,19,22,26,31,40H,6-7,12,16,18,20-21,36H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyHPXYFZZGYQDNDJ-UHFFFAOYSA-N
XLogP4.48
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.78
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate (CID 67532277) is methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate is COC(=O)NC(Cc1ccccc1-c1cccc(F)c1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HPXYFZZGYQDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N4O6S/c1-22(2)20-39(46(43,44)27-14-15-29(35)30(36)19-27)26(21-40)12-6-7-16-37-32(41)31(38-33(42)45-3)18-24-9-4-5-13-28(24)23-10-8-11-25(34)17-23/h4-5,8-11,13-15,17,19,22,26,31,40H,6-7,12,16,18,20-21,36H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 4.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(3-fluorophenyl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67532277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).