2-[(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]-N-phenylacetamide

C26H35N5O6 — CID 58726744

About 2-[(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]-N-phenylacetamide

2-[(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]-N-phenylacetamide (PubChem CID 58726744) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[(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]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(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]-N-phenylacetamide
• PubChem CID: 58726744
• Molecular Formula: C26H35N5O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: 2-[(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]-N-phenylacetamide
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)Nc2ccccc2)NC1=O
• InChI: InChI=1S/C26H35N5O6/c1-3-26(2)25(37)29-19(16-21(33)27-17-10-5-4-6-11-17)24(36)31-14-9-13-20(31)23(35)28-18(22(34)30-26)12-7-8-15-32/h4-6,10-11,15,18-20H,3,7-9,12-14,16H2,1-2H3,(H,27,33)(H,28,35)(H,29,37)(H,30,34)/t18-,19-,20+,26-/m0/s1
• InChIKey: NQVUNGJBZMECCR-FDTRYVBHSA-N
• XLogP: 0.64
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	0.64
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 2-[(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]-N-phenylacetamide?

The IUPAC name of 2-[(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]-N-phenylacetamide (CID 58726744) is 2-[(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]-N-phenylacetamide.

What is the SMILES notation for 2-[(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]-N-phenylacetamide?

The canonical SMILES for 2-[(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]-N-phenylacetamide is CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)Nc2ccccc2)NC1=O.

What is the InChIKey of 2-[(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]-N-phenylacetamide?

The InChIKey is NQVUNGJBZMECCR-FDTRYVBHSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-3-26(2)25(37)29-19(16-21(33)27-17-10-5-4-6-11-17)24(36)31-14-9-13-20(31)23(35)28-18(22(34)30-26)12-7-8-15-32/h4-6,10-11,15,18-20H,3,7-9,12-14,16H2,1-2H3,(H,27,33)(H,28,35)(H,29,37)(H,30,34)/t18-,19-,20+,26-/m0/s1.

What are the key properties of 2-[(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]-N-phenylacetamide?

2-[(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]-N-phenylacetamide has a molecular weight of 513.60 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]-N-phenylacetamide is sourced from PubChem (CID 58726744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).