(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

C27H41N5O5 — CID 133076767

About (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 133076767) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

• Compound Name: (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• PubChem CID: 133076767
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• SMILES: CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C27H41N5O5/c1-19(2)18-22-26(35)31(4)16-17-37-23-9-6-5-8-20(23)25(34)29-21(10-11-24(33)28-22)27(36)32-13-7-12-30(3)14-15-32/h5-6,8-9,19,21-22H,7,10-18H2,1-4H3,(H,28,33)(H,29,34)/t21-,22-/m0/s1
• InChIKey: KZWYVBJBSICROB-VXKWHMMOSA-N
• XLogP: 1.11
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The IUPAC name of (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 133076767) is (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

What is the SMILES notation for (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The canonical SMILES for (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The InChIKey is KZWYVBJBSICROB-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-19(2)18-22-26(35)31(4)16-17-37-23-9-6-5-8-20(23)25(34)29-21(10-11-24(33)28-22)27(36)32-13-7-12-30(3)14-15-32/h5-6,8-9,19,21-22H,7,10-18H2,1-4H3,(H,28,33)(H,29,34)/t21-,22-/m0/s1.

What are the key properties of (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 515.66 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 133076767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).