4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate

C33H41N5O7 — CID 58726071

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

4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (PubChem CID 58726071) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

Molecular Properties

• Compound Name: 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• PubChem CID: 58726071
• Molecular Formula: C33H41N5O7
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.30
• IUPAC Name: 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)Nc2ccccc2)NC1=O
• InChI: InChI=1S/C33H41N5O7/c1-3-33(2)32(44)36-25(21-27(39)34-23-15-8-5-9-16-23)30(42)38-19-12-18-26(38)29(41)35-24(28(40)37-33)17-10-11-20-45-31(43)22-13-6-4-7-14-22/h4-9,13-16,24-26H,3,10-12,17-21H2,1-2H3,(H,34,39)(H,35,41)(H,36,44)(H,37,40)/t24-,25-,26+,33-/m0/s1
• InChIKey: DHSMCGDHRVSJFD-UWWLJTJFSA-N
• XLogP: 2.30
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate (CID 58726071) is 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate.

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

The canonical SMILES for 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate is CC[C@]1(C)NC(=O)[C@H](CCCCOC(=O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)Nc2ccccc2)NC1=O.

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

The InChIKey is DHSMCGDHRVSJFD-UWWLJTJFSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-3-33(2)32(44)36-25(21-27(39)34-23-15-8-5-9-16-23)30(42)38-19-12-18-26(38)29(41)35-24(28(40)37-33)17-10-11-20-45-31(43)22-13-6-4-7-14-22/h4-9,13-16,24-26H,3,10-12,17-21H2,1-2H3,(H,34,39)(H,35,41)(H,36,44)(H,37,40)/t24-,25-,26+,33-/m0/s1.

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

4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate has a molecular weight of 619.72 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S,9S,12R)-3-(2-anilino-2-oxoethyl)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate is sourced from PubChem (CID 58726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).