[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

C29H44N6O7S2 — CID 90883912

IUPAC[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C29H44N6O7S2/c1-19(36)31-25-32-22(23(43-25)18-35-14-16-44(39,40)17-15-35)13-10-20-8-11-21(12-9-20)33-29(27(2,3)4,41-24(30)37)42-26(38)34-28(5,6)7/h8-9,11-12,33H,10,13-18H2,1-7H3,(H2,30,37)(H,34,38)(H,31,32,36)
InChIKeyAWLOYNTVHKHGMH-UHFFFAOYSA-N
MW652.84 g/mol
LogP3.85
Rot. Bonds10

About [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 90883912) has the molecular formula C29H44N6O7S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
PubChem CID90883912
Molecular FormulaC29H44N6O7S2
Molecular Weight652.84 g/mol
Exact Mass652.27
IUPAC Name[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
SMILESCC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C29H44N6O7S2/c1-19(36)31-25-32-22(23(43-25)18-35-14-16-44(39,40)17-15-35)13-10-20-8-11-21(12-9-20)33-29(27(2,3)4,41-24(30)37)42-26(38)34-28(5,6)7/h8-9,11-12,33H,10,13-18H2,1-7H3,(H2,30,37)(H,34,38)(H,31,32,36)
InChIKeyAWLOYNTVHKHGMH-UHFFFAOYSA-N
XLogP3.85
TPSA182.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]thiazol-2-yl]carbamate
CID 5272274
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CID 87599269
[[4-[2-[2-Acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87852696
[1-[4-[2-[2-Acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-(carboxyamino)-2,2-dimethylpropyl]-tert-butylcarbamic acid
CID 87852697
[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91172269
[4-[2-[2-Acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
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CID 90532873

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 90883912) is [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is CC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN2CCS(=O)(=O)CC2)s1.
What is the InChIKey of [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The InChIKey is AWLOYNTVHKHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O7S2/c1-19(36)31-25-32-22(23(43-25)18-35-14-16-44(39,40)17-15-35)13-10-20-8-11-21(12-9-20)33-29(27(2,3)4,41-24(30)37)42-26(38)34-28(5,6)7/h8-9,11-12,33H,10,13-18H2,1-7H3,(H2,30,37)(H,34,38)(H,31,32,36).
What are the key properties of [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
[1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 652.84 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-acetamido-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 90883912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).