4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide

C32H39N5O6 — CID 58726076

About 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide

4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide (PubChem CID 58726076) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide
• PubChem CID: 58726076
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(C(=O)Nc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C32H39N5O6/c1-3-32(2)31(43)35-25(20-21-14-16-22(17-15-21)27(39)33-23-10-5-4-6-11-23)30(42)37-18-9-13-26(37)29(41)34-24(28(40)36-32)12-7-8-19-38/h4-6,10-11,14-17,19,24-26H,3,7-9,12-13,18,20H2,1-2H3,(H,33,39)(H,34,41)(H,35,43)(H,36,40)/t24-,25-,26+,32-/m0/s1
• InChIKey: STWQMFVZRDWEDS-ZQIYOYMASA-N
• XLogP: 2.11
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide?

The IUPAC name of 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide (CID 58726076) is 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide.

What is the SMILES notation for 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide?

The canonical SMILES for 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide is CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(C(=O)Nc3ccccc3)cc2)NC1=O.

What is the InChIKey of 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide?

The InChIKey is STWQMFVZRDWEDS-ZQIYOYMASA-N. The full InChI is InChI=1S/C32H39N5O6/c1-3-32(2)31(43)35-25(20-21-14-16-22(17-15-21)27(39)33-23-10-5-4-6-11-23)30(42)37-18-9-13-26(37)29(41)34-24(28(40)36-32)12-7-8-19-38/h4-6,10-11,14-17,19,24-26H,3,7-9,12-13,18,20H2,1-2H3,(H,33,39)(H,34,41)(H,35,43)(H,36,40)/t24-,25-,26+,32-/m0/s1.

What are the key properties of 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide?

4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide has a molecular weight of 589.69 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 58726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).