(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C32H48N6O7 — CID 155995938

About (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 155995938) has the molecular formula C32H48N6O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 155995938
• Molecular Formula: C32H48N6O7
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.36
• IUPAC Name: (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(C(=O)N3CCOCC3)CC2)CC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C32H48N6O7/c1-4-5-10-35-17-20-45-27-9-7-6-8-24(27)29(40)34-26(22-28(39)33-25(30(35)41)21-23(2)3)31(42)36-11-13-37(14-12-36)32(43)38-15-18-44-19-16-38/h6-9,23,25-26H,4-5,10-22H2,1-3H3,(H,33,39)(H,34,40)/t25-,26-/m0/s1
• InChIKey: XGWARHUXGADSNI-UIOOFZCWSA-N
• XLogP: 1.32
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The IUPAC name of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 155995938) is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

What is the SMILES notation for (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCN(C(=O)N3CCOCC3)CC2)CC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is XGWARHUXGADSNI-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H48N6O7/c1-4-5-10-35-17-20-45-27-9-7-6-8-24(27)29(40)34-26(22-28(39)33-25(30(35)41)21-23(2)3)31(42)36-11-13-37(14-12-36)32(43)38-15-18-44-19-16-38/h6-9,23,25-26H,4-5,10-22H2,1-3H3,(H,33,39)(H,34,40)/t25-,26-/m0/s1.

What are the key properties of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 628.77 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 155995938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).