methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H42N4O6S — CID 74437243

IUPACmethyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(CCCC(CO)N(C)S(=O)(=O)c1ccc(N)cc1)C1CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42N4O6S/c1-37(44(41,42)28-20-18-26(34)19-21-28)27(22-38)14-9-15-29(23-16-17-23)35-32(39)31(36-33(40)43-2)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,18-21,23,27,29-31,38H,9,14-17,22,34H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyWXQSXTUBZWSGFL-UHFFFAOYSA-N
MW622.79 g/mol
LogP3.87
Rot. Bonds15

About methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 74437243) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID74437243
Molecular FormulaC33H42N4O6S
Molecular Weight622.79 g/mol
Exact Mass622.28
IUPAC Namemethyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(CCCC(CO)N(C)S(=O)(=O)c1ccc(N)cc1)C1CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42N4O6S/c1-37(44(41,42)28-20-18-26(34)19-21-28)27(22-38)14-9-15-29(23-16-17-23)35-32(39)31(36-33(40)43-2)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,18-21,23,27,29-31,38H,9,14-17,22,34H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyWXQSXTUBZWSGFL-UHFFFAOYSA-N
XLogP3.87
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 74437243) is methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)NC(CCCC(CO)N(C)S(=O)(=O)c1ccc(N)cc1)C1CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is WXQSXTUBZWSGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-37(44(41,42)28-20-18-26(34)19-21-28)27(22-38)14-9-15-29(23-16-17-23)35-32(39)31(36-33(40)43-2)30(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,18-21,23,27,29-31,38H,9,14-17,22,34H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 622.79 g/mol, XLogP of 3.87, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 74437243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).