(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H30N4O6S — CID 22788783

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(CN(C(=O)[C@H](N)c3ccccc3)[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)c(=O)[nH]2)cc1
InChIInChI=1S/C30H30N4O6S/c1-17-16-41-29-25(28(37)34(29)24(17)30(38)39)33(27(36)23(31)19-6-4-3-5-7-19)15-20-10-11-21(32-26(20)35)14-18-8-12-22(40-2)13-9-18/h3-13,23,25,29H,14-16,31H2,1-2H3,(H,32,35)(H,38,39)/t23-,25-,29-/m1/s1
InChIKeyIEAOWLZZCAZCEV-FLFAWLEMSA-N
MW574.66 g/mol
LogP2.65
Rot. Bonds9

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22788783) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22788783
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(CN(C(=O)[C@H](N)c3ccccc3)[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)c(=O)[nH]2)cc1
InChIInChI=1S/C30H30N4O6S/c1-17-16-41-29-25(28(37)34(29)24(17)30(38)39)33(27(36)23(31)19-6-4-3-5-7-19)15-20-10-11-21(32-26(20)35)14-18-8-12-22(40-2)13-9-18/h3-13,23,25,29H,14-16,31H2,1-2H3,(H,32,35)(H,38,39)/t23-,25-,29-/m1/s1
InChIKeyIEAOWLZZCAZCEV-FLFAWLEMSA-N
XLogP2.65
TPSA146.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-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,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788783) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(Cc2ccc(CN(C(=O)[C@H](N)c3ccccc3)[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)c(=O)[nH]2)cc1.
What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IEAOWLZZCAZCEV-FLFAWLEMSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-17-16-41-29-25(28(37)34(29)24(17)30(38)39)33(27(36)23(31)19-6-4-3-5-7-19)15-20-10-11-21(32-26(20)35)14-18-8-12-22(40-2)13-9-18/h3-13,23,25,29H,14-16,31H2,1-2H3,(H,32,35)(H,38,39)/t23-,25-,29-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.66 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-[(4-methoxyphenyl)methyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22788783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).