(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H21N3O7S — CID 67859820

IUPAC(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)O)CS[C@H]12)C(=O)O
InChIInChI=1S/C14H21N3O7S/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24)/t7?,9?,11-,14?/m1/s1
InChIKeyGIXPGUSTNWURSD-OHFZKVSYSA-N
MW375.40 g/mol
LogP-1.97
Rot. Bonds8

About (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67859820) has the molecular formula C14H21N3O7S and a molecular weight of 375.40 g/mol. Its IUPAC name is (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67859820
Molecular FormulaC14H21N3O7S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)O)CS[C@H]12)C(=O)O
InChIInChI=1S/C14H21N3O7S/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24)/t7?,9?,11-,14?/m1/s1
InChIKeyGIXPGUSTNWURSD-OHFZKVSYSA-N
XLogP-1.97
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-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

Related Compounds

sodium (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67859819
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70603860
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
potassium (6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 162250651
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389334
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 154723746
(6S,7R)-3-(acetyloxymethyl)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 640442
(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88648086
potassium (3R,5S,6R)-3-(acetyloxymethyl)-6-[(5-amino-5-carboxypentanoyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525326

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67859820) is (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC(CCCC(=O)NC1C(=O)N2CC(CO)(C(=O)O)CS[C@H]12)C(=O)O.
What is the InChIKey of (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is GIXPGUSTNWURSD-OHFZKVSYSA-N. The full InChI is InChI=1S/C14H21N3O7S/c15-7(12(21)22)2-1-3-8(19)16-9-10(20)17-4-14(5-18,13(23)24)6-25-11(9)17/h7,9,11,18H,1-6,15H2,(H,16,19)(H,21,22)(H,23,24)/t7?,9?,11-,14?/m1/s1.
What are the key properties of (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67859820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).