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

C33H46N4O8 — CID 157232816

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

(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 157232816) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 157232816
• Molecular Formula: C33H46N4O8
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.33
• IUPAC Name: (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O
• InChI: InChI=1S/C33H46N4O8/c1-4-21(3)30-33(43)36-18-12-11-17-27(36)29(40)19-22(13-7-6-8-14-23(38)5-2)31(41)34-25(32(42)35-30)20-28(39)24-15-9-10-16-26(24)37(44)45/h9-10,15-16,21-22,25,27,30H,4-8,11-14,17-20H2,1-3H3,(H,34,41)(H,35,42)/t21?,22-,25+,27-,30+/m1/s1
• InChIKey: YILANSJFVIDOIN-DUGJXZQPSA-N
• XLogP: 4.08
• TPSA: 172.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 157232816) is (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1CC(=O)[C@H]2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O.

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

The InChIKey is YILANSJFVIDOIN-DUGJXZQPSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-4-21(3)30-33(43)36-18-12-11-17-27(36)29(40)19-22(13-7-6-8-14-23(38)5-2)31(41)34-25(32(42)35-30)20-28(39)24-15-9-10-16-26(24)37(44)45/h9-10,15-16,21-22,25,27,30H,4-8,11-14,17-20H2,1-3H3,(H,34,41)(H,35,42)/t21?,22-,25+,27-,30+/m1/s1.

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

(3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 626.75 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R)-3-butan-2-yl-6-[2-(2-nitrophenyl)-2-oxoethyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 157232816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).