(6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)

C38H62N6O9S — CID 158382168

About (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)

(6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) (PubChem CID 158382168) has the molecular formula C38H62N6O9S and a molecular weight of 779.01 g/mol. Its IUPAC name is (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)
• PubChem CID: 158382168
• Molecular Formula: C38H62N6O9S
• Molecular Weight: 779.01 g/mol
• Exact Mass: 778.43
• IUPAC Name: (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)
• SMILES: CC(C)(C)c1ccc(C(=O)NC(CCCC(=O)NC2C(=O)N3C(C(=O)O)=C(COC(N)=O)CS[C@H]23)C(=O)O)cc1.CCN(CC)CC.CCN(CC)CC
• InChI: InChI=1S/C26H32N4O9S.2C6H15N/c1-26(2,3)15-9-7-13(8-10-15)20(32)28-16(23(34)35)5-4-6-17(31)29-18-21(33)30-19(24(36)37)14(11-39-25(27)38)12-40-22(18)30;2*1-4-7(5-2)6-3/h7-10,16,18,22H,4-6,11-12H2,1-3H3,(H2,27,38)(H,28,32)(H,29,31)(H,34,35)(H,36,37);2*4-6H2,1-3H3/t16?,18?,22-;;/m1../s1
• InChIKey: GVXUSTBWSLRVFW-XRSFSMJSSA-N
• XLogP: 3.87
• TPSA: 211.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The IUPAC name of (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) (CID 158382168) is (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine).

What is the SMILES notation for (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The canonical SMILES for (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) is CC(C)(C)c1ccc(C(=O)NC(CCCC(=O)NC2C(=O)N3C(C(=O)O)=C(COC(N)=O)CS[C@H]23)C(=O)O)cc1.CCN(CC)CC.CCN(CC)CC.

What is the InChIKey of (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The InChIKey is GVXUSTBWSLRVFW-XRSFSMJSSA-N. The full InChI is InChI=1S/C26H32N4O9S.2C6H15N/c1-26(2,3)15-9-7-13(8-10-15)20(32)28-16(23(34)35)5-4-6-17(31)29-18-21(33)30-19(24(36)37)14(11-39-25(27)38)12-40-22(18)30;2*1-4-7(5-2)6-3/h7-10,16,18,22H,4-6,11-12H2,1-3H3,(H2,27,38)(H,28,32)(H,29,31)(H,34,35)(H,36,37);2*4-6H2,1-3H3/t16?,18?,22-;;/m1../s1.

What are the key properties of (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

(6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) has a molecular weight of 779.01 g/mol, XLogP of 3.87, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[5-[(4-tert-butylbenzoyl)amino]-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 158382168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).