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

C16H25N7O5S2 — CID 88675406

IUPAC(6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C16H25N7O5S2/c1-15(2,3)28-14(27)18-5-4-8(30-13-19-21-22-20-13)16(12(25)26)6-23-10(24)9(17)11(23)29-7-16/h8-9,11H,4-7,17H2,1-3H3,(H,18,27)(H,25,26)(H,19,20,21,22)/t8?,9?,11-,16?/m1/s1
InChIKeyXQEMYUZSRCGRPQ-YHQGPLQHSA-N
MW459.55 g/mol
LogP-0.11
Rot. Bonds7

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

(6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88675406) has the molecular formula C16H25N7O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88675406
Molecular FormulaC16H25N7O5S2
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name(6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C16H25N7O5S2/c1-15(2,3)28-14(27)18-5-4-8(30-13-19-21-22-20-13)16(12(25)26)6-23-10(24)9(17)11(23)29-7-16/h8-9,11H,4-7,17H2,1-3H3,(H,18,27)(H,25,26)(H,19,20,21,22)/t8?,9?,11-,16?/m1/s1
InChIKeyXQEMYUZSRCGRPQ-YHQGPLQHSA-N
XLogP-0.11
TPSA176.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88675406) is (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)NCCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is XQEMYUZSRCGRPQ-YHQGPLQHSA-N. The full InChI is InChI=1S/C16H25N7O5S2/c1-15(2,3)28-14(27)18-5-4-8(30-13-19-21-22-20-13)16(12(25)26)6-23-10(24)9(17)11(23)29-7-16/h8-9,11H,4-7,17H2,1-3H3,(H,18,27)(H,25,26)(H,19,20,21,22)/t8?,9?,11-,16?/m1/s1.
What are the key properties of (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88675406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).