[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

C32H43N5O7S2 — CID 91264226

IUPAC[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(CNC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C32H43N5O7S2/c1-20(38)35-28-36-25(26(45-28)23-14-16-24(17-15-23)46(8,41)42)18-13-21-9-11-22(12-10-21)19-34-32(30(2,3)4,43-27(33)39)44-29(40)37-31(5,6)7/h9-12,14-17,34H,13,18-19H2,1-8H3,(H2,33,39)(H,37,40)(H,35,36,38)
InChIKeyKADHQGREUNDBTJ-UHFFFAOYSA-N
MW673.86 g/mol
LogP5.37
Rot. Bonds11

About [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91264226) has the molecular formula C32H43N5O7S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
PubChem CID91264226
Molecular FormulaC32H43N5O7S2
Molecular Weight673.86 g/mol
Exact Mass673.26
IUPAC Name[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(CNC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C32H43N5O7S2/c1-20(38)35-28-36-25(26(45-28)23-14-16-24(17-15-23)46(8,41)42)18-13-21-9-11-22(12-10-21)19-34-32(30(2,3)4,43-27(33)39)44-29(40)37-31(5,6)7/h9-12,14-17,34H,13,18-19H2,1-8H3,(H2,33,39)(H,37,40)(H,35,36,38)
InChIKeyKADHQGREUNDBTJ-UHFFFAOYSA-N
XLogP5.37
TPSA178.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The IUPAC name of [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91264226) is [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is CC(=O)Nc1nc(CCc2ccc(CNC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The InChIKey is KADHQGREUNDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O7S2/c1-20(38)35-28-36-25(26(45-28)23-14-16-24(17-15-23)46(8,41)42)18-13-21-9-11-22(12-10-21)19-34-32(30(2,3)4,43-27(33)39)44-29(40)37-31(5,6)7/h9-12,14-17,34H,13,18-19H2,1-8H3,(H2,33,39)(H,37,40)(H,35,36,38).
What are the key properties of [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 673.86 g/mol, XLogP of 5.37, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91264226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).