(6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H38N8O7S2 — CID 22827364

About (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22827364) has the molecular formula C33H38N8O7S2 and a molecular weight of 722.85 g/mol. Its IUPAC name is (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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: (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22827364
• Molecular Formula: C33H38N8O7S2
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.23
• IUPAC Name: (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)C[C@H](N)C(=O)c1ccccc1C[C@H](N)C(=O)c1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12
• InChI: InChI=1S/C33H38N8O7S2/c1-16(2)12-22(34)26(42)19-9-5-4-8-17(19)13-23(35)27(43)20-10-6-7-11-21(20)28(44)29(45)36-24-30(46)41-25(32(47)48)18(14-49-31(24)41)15-50-33-37-38-39-40(33)3/h4-11,16,22-24,28,31,44H,12-15,34-35H2,1-3H3,(H,36,45)(H,47,48)/t22-,23-,24?,28?,31-/m0/s1
• InChIKey: OFHQVIFXLOFQRK-BNNZQTIZSA-N
• XLogP: 1.08
• TPSA: 236.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22827364) is (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)C[C@H](N)C(=O)c1ccccc1C[C@H](N)C(=O)c1ccccc1C(O)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12.

What is the InChIKey of (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 OFHQVIFXLOFQRK-BNNZQTIZSA-N. The full InChI is InChI=1S/C33H38N8O7S2/c1-16(2)12-22(34)26(42)19-9-5-4-8-17(19)13-23(35)27(43)20-10-6-7-11-21(20)28(44)29(45)36-24-30(46)41-25(32(47)48)18(14-49-31(24)41)15-50-33-37-38-39-40(33)3/h4-11,16,22-24,28,31,44H,12-15,34-35H2,1-3H3,(H,36,45)(H,47,48)/t22-,23-,24?,28?,31-/m0/s1.

What are the key properties of (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 722.85 g/mol, XLogP of 1.08, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]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 22827364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).