(6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H27N3O10S — CID 22792023

About (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22792023) has the molecular formula C23H27N3O10S and a molecular weight of 537.55 g/mol. Its IUPAC name is (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22792023
• Molecular Formula: C23H27N3O10S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.14
• IUPAC Name: (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(N(C(=O)CCCC(N)C(=O)O)C(=O)OCc2ccccc2)C(=O)N2C(C(=O)O)=C(CO)CS[C@H]21
• InChI: InChI=1S/C23H27N3O10S/c1-35-23(20(33)25-17(19(31)32)14(10-27)12-37-21(23)25)26(16(28)9-5-8-15(24)18(29)30)22(34)36-11-13-6-3-2-4-7-13/h2-4,6-7,15,21,27H,5,8-12,24H2,1H3,(H,29,30)(H,31,32)/t15?,21-,23?/m0/s1
• InChIKey: OGARIGJTIMLRQZ-UDOFLQGHSA-N
• XLogP: 0.32
• TPSA: 197.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22792023) is (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(N(C(=O)CCCC(N)C(=O)O)C(=O)OCc2ccccc2)C(=O)N2C(C(=O)O)=C(CO)CS[C@H]21.

What is the InChIKey of (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OGARIGJTIMLRQZ-UDOFLQGHSA-N. The full InChI is InChI=1S/C23H27N3O10S/c1-35-23(20(33)25-17(19(31)32)14(10-27)12-37-21(23)25)26(16(28)9-5-8-15(24)18(29)30)22(34)36-11-13-6-3-2-4-7-13/h2-4,6-7,15,21,27H,5,8-12,24H2,1H3,(H,29,30)(H,31,32)/t15?,21-,23?/m0/s1.

What are the key properties of (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 537.55 g/mol, XLogP of 0.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(5-amino-5-carboxypentanoyl)-phenylmethoxycarbonylamino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22792023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).