(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H27N7O5S2 — CID 88715435

IUPAC(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C17H27N7O5S2/c1-16(2,3)29-15(28)19-6-4-5-9(31-14-20-22-23-21-14)17(13(26)27)7-24-11(25)10(18)12(24)30-8-17/h9-10,12H,4-8,18H2,1-3H3,(H,19,28)(H,26,27)(H,20,21,22,23)/t9?,10?,12-,17?/m1/s1
InChIKeyBUYVMRDRLKBZLW-LOOURMIVSA-N
MW473.58 g/mol
LogP0.28
Rot. Bonds8

About (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88715435) has the molecular formula C17H27N7O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88715435
Molecular FormulaC17H27N7O5S2
Molecular Weight473.58 g/mol
Exact Mass473.15
IUPAC Name(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C17H27N7O5S2/c1-16(2,3)29-15(28)19-6-4-5-9(31-14-20-22-23-21-14)17(13(26)27)7-24-11(25)10(18)12(24)30-8-17/h9-10,12H,4-8,18H2,1-3H3,(H,19,28)(H,26,27)(H,20,21,22,23)/t9?,10?,12-,17?/m1/s1
InChIKeyBUYVMRDRLKBZLW-LOOURMIVSA-N
XLogP0.28
TPSA176.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88715435) is (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)NCCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is BUYVMRDRLKBZLW-LOOURMIVSA-N. The full InChI is InChI=1S/C17H27N7O5S2/c1-16(2,3)29-15(28)19-6-4-5-9(31-14-20-22-23-21-14)17(13(26)27)7-24-11(25)10(18)12(24)30-8-17/h9-10,12H,4-8,18H2,1-3H3,(H,19,28)(H,26,27)(H,20,21,22,23)/t9?,10?,12-,17?/m1/s1.
What are the key properties of (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 473.58 g/mol, XLogP of 0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).