[(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

C30H42N4O7 — CID 71762135

About [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate

[(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate (PubChem CID 71762135) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate
• PubChem CID: 71762135
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
• InChI: InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,22+,23-,24+/m0/s1
• InChIKey: DGYUADDUGZTHSO-GMHONNGPSA-N
• XLogP: 1.57
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
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 [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate?

The IUPAC name of [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate (CID 71762135) is [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate.

What is the SMILES notation for [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate?

The canonical SMILES for [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O.

What is the InChIKey of [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate?

The InChIKey is DGYUADDUGZTHSO-GMHONNGPSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,22+,23-,24+/m0/s1.

What are the key properties of [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate?

[(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate has a molecular weight of 570.69 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate is sourced from PubChem (CID 71762135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).