(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C32H46N4O6 — CID 102015433

About (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 102015433) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 102015433
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H46N4O6/c1-4-21(3)27-32(42)36-19-13-12-18-25(36)30(40)33-24(17-11-7-10-16-23(37)5-2)29(39)35-28(31(41)34-27)26(38)20-22-14-8-6-9-15-22/h6,8-9,14-15,21,24-25,27-28H,4-5,7,10-13,16-20H2,1-3H3,(H,33,40)(H,34,41)(H,35,39)/t21-,24-,25+,27-,28-/m0/s1
• InChIKey: ONHTZJLXGIZPCI-LORINRDCSA-N
• XLogP: 2.62
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 102015433) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is ONHTZJLXGIZPCI-LORINRDCSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-4-21(3)27-32(42)36-19-13-12-18-25(36)30(40)33-24(17-11-7-10-16-23(37)5-2)29(39)35-28(31(41)34-27)26(38)20-22-14-8-6-9-15-22/h6,8-9,14-15,21,24-25,27-28H,4-5,7,10-13,16-20H2,1-3H3,(H,33,40)(H,34,41)(H,35,39)/t21-,24-,25+,27-,28-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 582.74 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 102015433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).