(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H23N5O6S — CID 70613650

IUPAC(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CN)c3cccc(NC(N)=O)c3)C(=O)N2C1
InChIInChI=1S/C18H23N5O6S/c1-29-8-18(16(26)27)7-22-14(25)13(15(22)30-9-18)23(12(24)6-19)11-4-2-3-10(5-11)21-17(20)28/h2-5,13,15H,6-9,19H2,1H3,(H,26,27)(H3,20,21,28)/t13?,15-,18?/m1/s1
InChIKeyBEVRJRQTDBLEEU-NSWWBONSSA-N
MW437.48 g/mol
LogP-0.53
Rot. Bonds7

About (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70613650) has the molecular formula C18H23N5O6S and a molecular weight of 437.48 g/mol. Its IUPAC name is (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70613650
Molecular FormulaC18H23N5O6S
Molecular Weight437.48 g/mol
Exact Mass437.14
IUPAC Name(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CN)c3cccc(NC(N)=O)c3)C(=O)N2C1
InChIInChI=1S/C18H23N5O6S/c1-29-8-18(16(26)27)7-22-14(25)13(15(22)30-9-18)23(12(24)6-19)11-4-2-3-10(5-11)21-17(20)28/h2-5,13,15H,6-9,19H2,1H3,(H,26,27)(H3,20,21,28)/t13?,15-,18?/m1/s1
InChIKeyBEVRJRQTDBLEEU-NSWWBONSSA-N
XLogP-0.53
TPSA168.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88773534
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-7-[acetyl-(4-methoxyphenoxy)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88715964
(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70594073
(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70538795
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70568123
(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88760529
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
(6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70608189
(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-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88683629
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70613650) is (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CN)c3cccc(NC(N)=O)c3)C(=O)N2C1.
What is the InChIKey of (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is BEVRJRQTDBLEEU-NSWWBONSSA-N. The full InChI is InChI=1S/C18H23N5O6S/c1-29-8-18(16(26)27)7-22-14(25)13(15(22)30-9-18)23(12(24)6-19)11-4-2-3-10(5-11)21-17(20)28/h2-5,13,15H,6-9,19H2,1H3,(H,26,27)(H3,20,21,28)/t13?,15-,18?/m1/s1.
What are the key properties of (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 437.48 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70613650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).