(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H35N3O9S — CID 70527403

IUPAC(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccc(OCC(=O)OC(C)(C)C)cc3)[C@H]2S1
InChIInChI=1S/C27H35N3O9S/c1-14-12-17(24(34)35)30-22(33)20(23(30)40-14)28-21(32)19(29-25(36)39-27(5,6)7)15-8-10-16(11-9-15)37-13-18(31)38-26(2,3)4/h8-12,14,19-20,23H,13H2,1-7H3,(H,28,32)(H,29,36)(H,34,35)/t14?,19?,20?,23-/m1/s1
InChIKeyKMKIDYPHSDDSDI-FGHCRFJKSA-N
MW577.66 g/mol
LogP2.73
Rot. Bonds8

About (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70527403) has the molecular formula C27H35N3O9S and a molecular weight of 577.66 g/mol. Its IUPAC name is (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70527403
Molecular FormulaC27H35N3O9S
Molecular Weight577.66 g/mol
Exact Mass577.21
IUPAC Name(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccc(OCC(=O)OC(C)(C)C)cc3)[C@H]2S1
InChIInChI=1S/C27H35N3O9S/c1-14-12-17(24(34)35)30-22(33)20(23(30)40-14)28-21(32)19(29-25(36)39-27(5,6)7)15-8-10-16(11-9-15)37-13-18(31)38-26(2,3)4/h8-12,14,19-20,23H,13H2,1-7H3,(H,28,32)(H,29,36)(H,34,35)/t14?,19?,20?,23-/m1/s1
InChIKeyKMKIDYPHSDDSDI-FGHCRFJKSA-N
XLogP2.73
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-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)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70527403) is (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c3ccc(OCC(=O)OC(C)(C)C)cc3)[C@H]2S1.
What is the InChIKey of (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KMKIDYPHSDDSDI-FGHCRFJKSA-N. The full InChI is InChI=1S/C27H35N3O9S/c1-14-12-17(24(34)35)30-22(33)20(23(30)40-14)28-21(32)19(29-25(36)39-27(5,6)7)15-8-10-16(11-9-15)37-13-18(31)38-26(2,3)4/h8-12,14,19-20,23H,13H2,1-7H3,(H,28,32)(H,29,36)(H,34,35)/t14?,19?,20?,23-/m1/s1.
What are the key properties of (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 577.66 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70527403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).