(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate

C26H37N3O6S — CID 67170918

IUPAC(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(C)CN(c1ccc(CCC(C)NC(=O)OCC2(C)COC2)cc1O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)14-29(36(32,33)22-10-8-21(27)9-11-22)23-12-7-20(13-24(23)30)6-5-19(3)28-25(31)35-17-26(4)15-34-16-26/h7-13,18-19,30H,5-6,14-17,27H2,1-4H3,(H,28,31)
InChIKeyOIUHJDNHYXJDDN-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.91
Rot. Bonds11

About (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate

(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate (PubChem CID 67170918) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
PubChem CID67170918
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(C)CN(c1ccc(CCC(C)NC(=O)OCC2(C)COC2)cc1O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37N3O6S/c1-18(2)14-29(36(32,33)22-10-8-21(27)9-11-22)23-12-7-20(13-24(23)30)6-5-19(3)28-25(31)35-17-26(4)15-34-16-26/h7-13,18-19,30H,5-6,14-17,27H2,1-4H3,(H,28,31)
InChIKeyOIUHJDNHYXJDDN-UHFFFAOYSA-N
XLogP3.91
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.91
H-Bond Donors ≤ 53
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 (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The IUPAC name of (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate (CID 67170918) is (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate is CC(C)CN(c1ccc(CCC(C)NC(=O)OCC2(C)COC2)cc1O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The InChIKey is OIUHJDNHYXJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-18(2)14-29(36(32,33)22-10-8-21(27)9-11-22)23-12-7-20(13-24(23)30)6-5-19(3)28-25(31)35-17-26(4)15-34-16-26/h7-13,18-19,30H,5-6,14-17,27H2,1-4H3,(H,28,31).
What are the key properties of (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
(3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate has a molecular weight of 519.66 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl N-[4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate is sourced from PubChem (CID 67170918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).