tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate

C35H47N3O7S — CID 91581941

IUPACtert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C35H47N3O7S/c1-24(2)21-29-22-28(13-16-31(29)33(41)37-46(43,44)20-6-19-39)26-9-7-25(8-10-26)17-18-38(34(42)45-35(3,4)5)23-32(40)27-11-14-30(36)15-12-27/h7-16,22,24,32,39-40H,6,17-21,23,36H2,1-5H3,(H,37,41)/t32-/m0/s1
InChIKeyHWVQUDFRKKPTSN-YTTGMZPUSA-N
MW653.84 g/mol
LogP5.09
Rot. Bonds14

About tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate

tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate (PubChem CID 91581941) has the molecular formula C35H47N3O7S and a molecular weight of 653.84 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
PubChem CID91581941
Molecular FormulaC35H47N3O7S
Molecular Weight653.84 g/mol
Exact Mass653.31
IUPAC Nametert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C35H47N3O7S/c1-24(2)21-29-22-28(13-16-31(29)33(41)37-46(43,44)20-6-19-39)26-9-7-25(8-10-26)17-18-38(34(42)45-35(3,4)5)23-32(40)27-11-14-30(36)15-12-27/h7-16,22,24,32,39-40H,6,17-21,23,36H2,1-5H3,(H,37,41)/t32-/m0/s1
InChIKeyHWVQUDFRKKPTSN-YTTGMZPUSA-N
XLogP5.09
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate (CID 91581941) is tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate is CC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(N)cc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO.
What is the InChIKey of tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate?
The InChIKey is HWVQUDFRKKPTSN-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H47N3O7S/c1-24(2)21-29-22-28(13-16-31(29)33(41)37-46(43,44)20-6-19-39)26-9-7-25(8-10-26)17-18-38(34(42)45-35(3,4)5)23-32(40)27-11-14-30(36)15-12-27/h7-16,22,24,32,39-40H,6,17-21,23,36H2,1-5H3,(H,37,41)/t32-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate has a molecular weight of 653.84 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 91581941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).