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

C21H30N4O11S — CID 22796664

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

(6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796664) has the molecular formula C21H30N4O11S and a molecular weight of 546.56 g/mol. Its IUPAC name is (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22796664
• Molecular Formula: C21H30N4O11S
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.16
• IUPAC Name: (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCOC(=O)NC(CCCC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21)C(=O)O
• InChI: InChI=1S/C21H30N4O11S/c1-3-4-8-35-20(33)23-12(15(27)28)6-5-7-13(26)24-21(34-2)17(31)25-14(16(29)30)11(9-36-19(22)32)10-37-18(21)25/h12,18H,3-10H2,1-2H3,(H2,22,32)(H,23,33)(H,24,26)(H,27,28)(H,29,30)/t12?,18-,21-/m0/s1
• InChIKey: SHIVVUFESCEMRN-YOBXZSBXSA-N
• XLogP: -0.06
• TPSA: 223.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796664) is (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCOC(=O)NC(CCCC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21)C(=O)O.

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

The InChIKey is SHIVVUFESCEMRN-YOBXZSBXSA-N. The full InChI is InChI=1S/C21H30N4O11S/c1-3-4-8-35-20(33)23-12(15(27)28)6-5-7-13(26)24-21(34-2)17(31)25-14(16(29)30)11(9-36-19(22)32)10-37-18(21)25/h12,18H,3-10H2,1-2H3,(H2,22,32)(H,23,33)(H,24,26)(H,27,28)(H,29,30)/t12?,18-,21-/m0/s1.

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

(6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 546.56 g/mol, XLogP of -0.06, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[5-(butoxycarbonylamino)-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).