(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H30N8O6S2 — CID 70543330

About (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70543330) has the molecular formula C29H30N8O6S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70543330
• Molecular Formula: C29H30N8O6S2
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.17
• IUPAC Name: (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(C(=O)CCc1ccccc1)C(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12
• InChI: InChI=1S/C29H30N8O6S2/c1-35(22(39)13-12-17-8-4-3-5-9-17)28(43)30-20-11-7-6-10-18(20)14-21(38)31-23-25(40)37-24(27(41)42)19(15-44-26(23)37)16-45-29-32-33-34-36(29)2/h3-11,23,26H,12-16H2,1-2H3,(H,30,43)(H,31,38)(H,41,42)/t23?,26-/m1/s1
• InChIKey: WOJPGGYJSHVVPL-ANWICMFUSA-N
• XLogP: 1.91
• TPSA: 179.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70543330) is (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(C(=O)CCc1ccccc1)C(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12.

What is the InChIKey of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WOJPGGYJSHVVPL-ANWICMFUSA-N. The full InChI is InChI=1S/C29H30N8O6S2/c1-35(22(39)13-12-17-8-4-3-5-9-17)28(43)30-20-11-7-6-10-18(20)14-21(38)31-23-25(40)37-24(27(41)42)19(15-44-26(23)37)16-45-29-32-33-34-36(29)2/h3-11,23,26H,12-16H2,1-2H3,(H,30,43)(H,31,38)(H,41,42)/t23?,26-/m1/s1.

What are the key properties of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 650.74 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70543330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).