[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid

C35H53N7O7S — CID 87990625

IUPAC[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(C(NC(=O)O)NC(=O)O)(C(C)(C)C)C(C)(C)C)cc2)c(C(=O)NCCCC(=O)N2CCCCC2)s1
InChIInChI=1S/C35H53N7O7S/c1-22(43)37-30-38-25(27(50-30)28(45)36-19-11-12-26(44)42-20-9-8-10-21-42)18-15-23-13-16-24(17-14-23)41-35(33(2,3)4,34(5,6)7)29(39-31(46)47)40-32(48)49/h13-14,16-17,29,39-41H,8-12,15,18-21H2,1-7H3,(H,36,45)(H,46,47)(H,48,49)(H,37,38,43)
InChIKeyQEGSPMBOKIDFFS-UHFFFAOYSA-N
MW715.92 g/mol
LogP5.51
Rot. Bonds14

About [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid

[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid (PubChem CID 87990625) has the molecular formula C35H53N7O7S and a molecular weight of 715.92 g/mol. Its IUPAC name is [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid
PubChem CID87990625
Molecular FormulaC35H53N7O7S
Molecular Weight715.92 g/mol
Exact Mass715.37
IUPAC Name[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid
SMILESCC(=O)Nc1nc(CCc2ccc(NC(C(NC(=O)O)NC(=O)O)(C(C)(C)C)C(C)(C)C)cc2)c(C(=O)NCCCC(=O)N2CCCCC2)s1
InChIInChI=1S/C35H53N7O7S/c1-22(43)37-30-38-25(27(50-30)28(45)36-19-11-12-26(44)42-20-9-8-10-21-42)18-15-23-13-16-24(17-14-23)41-35(33(2,3)4,34(5,6)7)29(39-31(46)47)40-32(48)49/h13-14,16-17,29,39-41H,8-12,15,18-21H2,1-7H3,(H,36,45)(H,46,47)(H,48,49)(H,37,38,43)
InChIKeyQEGSPMBOKIDFFS-UHFFFAOYSA-N
XLogP5.51
TPSA202.09 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 55.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid (CID 87990625) is [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(C(NC(=O)O)NC(=O)O)(C(C)(C)C)C(C)(C)C)cc2)c(C(=O)NCCCC(=O)N2CCCCC2)s1.
What is the InChIKey of [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is QEGSPMBOKIDFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O7S/c1-22(43)37-30-38-25(27(50-30)28(45)36-19-11-12-26(44)42-20-9-8-10-21-42)18-15-23-13-16-24(17-14-23)41-35(33(2,3)4,34(5,6)7)29(39-31(46)47)40-32(48)49/h13-14,16-17,29,39-41H,8-12,15,18-21H2,1-7H3,(H,36,45)(H,46,47)(H,48,49)(H,37,38,43).
What are the key properties of [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid?
[2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 715.92 g/mol, XLogP of 5.51, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[2-acetamido-5-[(4-oxo-4-piperidin-1-ylbutyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-2-tert-butyl-1-(carboxyamino)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 87990625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).