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

C27H40N6O6S — CID 91232472

IUPAC[1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-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(CCC(N)=O)s1
InChIInChI=1S/C27H40N6O6S/c1-16(34)30-23-31-19(20(40-23)14-15-21(28)35)13-10-17-8-11-18(12-9-17)32-27(25(2,3)4,38-22(29)36)39-24(37)33-26(5,6)7/h8-9,11-12,32H,10,13-15H2,1-7H3,(H2,28,35)(H2,29,36)(H,33,37)(H,30,31,34)
InChIKeyROPYVKNMMYCDMH-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.04
Rot. Bonds11

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

[1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91232472) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-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-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
PubChem CID91232472
Molecular FormulaC27H40N6O6S
Molecular Weight576.72 g/mol
Exact Mass576.27
IUPAC Name[1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-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(CCC(N)=O)s1
InChIInChI=1S/C27H40N6O6S/c1-16(34)30-23-31-19(20(40-23)14-15-21(28)35)13-10-17-8-11-18(12-9-17)32-27(25(2,3)4,38-22(29)36)39-24(37)33-26(5,6)7/h8-9,11-12,32H,10,13-15H2,1-7H3,(H2,28,35)(H2,29,36)(H,33,37)(H,30,31,34)
InChIKeyROPYVKNMMYCDMH-UHFFFAOYSA-N
XLogP4.04
TPSA187.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(3-amino-3-oxopropyl)-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-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91232472) is [1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-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-(3-amino-3-oxopropyl)-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-(3-amino-3-oxopropyl)-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(CCC(N)=O)s1.
What is the InChIKey of [1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
The InChIKey is ROPYVKNMMYCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6S/c1-16(34)30-23-31-19(20(40-23)14-15-21(28)35)13-10-17-8-11-18(12-9-17)32-27(25(2,3)4,38-22(29)36)39-24(37)33-26(5,6)7/h8-9,11-12,32H,10,13-15H2,1-7H3,(H2,28,35)(H2,29,36)(H,33,37)(H,30,31,34).
What are the key properties of [1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?
[1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 576.72 g/mol, XLogP of 4.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91232472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).