(7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C31H48N4O7 — CID 155995941

About (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155995941) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 155995941
• Molecular Formula: C31H48N4O7
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.35
• IUPAC Name: (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCC2CCCO2)CCC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C31H48N4O7/c1-4-5-15-35-16-19-42-27-11-7-6-10-24(27)29(37)34-25(12-13-28(36)33-26(31(35)39)20-22(2)3)30(38)32-14-18-40-21-23-9-8-17-41-23/h6-7,10-11,22-23,25-26H,4-5,8-9,12-21H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)/t23?,25-,26-/m0/s1
• InChIKey: KNKNJBPQOWEJET-HUASTKEASA-N
• XLogP: 2.43
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	2.43
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 (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155995941) is (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCOCC2CCCO2)CCC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is KNKNJBPQOWEJET-HUASTKEASA-N. The full InChI is InChI=1S/C31H48N4O7/c1-4-5-15-35-16-19-42-27-11-7-6-10-24(27)29(37)34-25(12-13-28(36)33-26(31(35)39)20-22(2)3)30(38)32-14-18-40-21-23-9-8-17-41-23/h6-7,10-11,22-23,25-26H,4-5,8-9,12-21H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)/t23?,25-,26-/m0/s1.

What are the key properties of (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 155995941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).