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

C31H46N4O6 — CID 98789154

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

(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 98789154) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 98789154
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C31H46N4O6/c1-4-20(2)27-31(41)35-18-12-11-16-25(35)30(40)32-23(15-9-6-10-17-26(37)21(3)36)28(38)33-24(29(39)34-27)19-22-13-7-5-8-14-22/h5,7-8,13-14,20-21,23-25,27,36H,4,6,9-12,15-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)/t20-,21-,23-,24-,25+,27-/m0/s1
• InChIKey: RWTAMSAIOGWNBT-LZRWNHGLSA-N
• XLogP: 2.02
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 98789154) is (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCCN2C1=O.

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

The InChIKey is RWTAMSAIOGWNBT-LZRWNHGLSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-4-20(2)27-31(41)35-18-12-11-16-25(35)30(40)32-23(15-9-6-10-17-26(37)21(3)36)28(38)33-24(29(39)34-27)19-22-13-7-5-8-14-22/h5,7-8,13-14,20-21,23-25,27,36H,4,6,9-12,15-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)/t20-,21-,23-,24-,25+,27-/m0/s1.

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

(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 570.73 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 98789154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).