(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16ClN5O5 — CID 57185450

IUPAC(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc2cc(NCC(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CC[C@H]34)ccc2o1
InChIInChI=1S/C17H16ClN5O5/c18-8-2-3-10-13(15(25)23(10)14(8)16(26)27)22-12(24)6-20-7-1-4-11-9(5-7)21-17(19)28-11/h1,4-5,10,13,20H,2-3,6H2,(H2,19,21)(H,22,24)(H,26,27)/t10-,13+/m1/s1
InChIKeyJXVSFNQDQLMFIZ-MFKMUULPSA-N
MW405.80 g/mol
LogP0.85
Rot. Bonds5

About (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57185450) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57185450
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC Name(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc2cc(NCC(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CC[C@H]34)ccc2o1
InChIInChI=1S/C17H16ClN5O5/c18-8-2-3-10-13(15(25)23(10)14(8)16(26)27)22-12(24)6-20-7-1-4-11-9(5-7)21-17(19)28-11/h1,4-5,10,13,20H,2-3,6H2,(H2,19,21)(H,22,24)(H,26,27)/t10-,13+/m1/s1
InChIKeyJXVSFNQDQLMFIZ-MFKMUULPSA-N
XLogP0.85
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57185450) is (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc2cc(NCC(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CC[C@H]34)ccc2o1.
What is the InChIKey of (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JXVSFNQDQLMFIZ-MFKMUULPSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c18-8-2-3-10-13(15(25)23(10)14(8)16(26)27)22-12(24)6-20-7-1-4-11-9(5-7)21-17(19)28-11/h1,4-5,10,13,20H,2-3,6H2,(H2,19,21)(H,22,24)(H,26,27)/t10-,13+/m1/s1.
What are the key properties of (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.80 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-[(2-amino-1,3-benzoxazol-5-yl)amino]acetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57185450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).