(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C28H43N5O5 — CID 133079897

About (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133079897) has the molecular formula C28H43N5O5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 133079897
• Molecular Formula: C28H43N5O5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.33
• IUPAC Name: (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCCN(C)CC2)CC(=O)N[C@H](C(C)C)C(=O)N1
• InChI: InChI=1S/C28H43N5O5/c1-18(2)15-20-17-38-23-10-7-6-9-21(23)26(35)30-22(28(37)33-12-8-11-32(5)13-14-33)16-24(34)31-25(19(3)4)27(36)29-20/h6-7,9-10,18-20,22,25H,8,11-17H2,1-5H3,(H,29,36)(H,30,35)(H,31,34)/t20-,22+,25-/m1/s1
• InChIKey: LJTICMCXBLHDPA-JLRUASKGSA-N
• XLogP: 1.40
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133079897) is (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-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 (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2CCCN(C)CC2)CC(=O)N[C@H](C(C)C)C(=O)N1.

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

The InChIKey is LJTICMCXBLHDPA-JLRUASKGSA-N. The full InChI is InChI=1S/C28H43N5O5/c1-18(2)15-20-17-38-23-10-7-6-9-21(23)26(35)30-22(28(37)33-12-8-11-32(5)13-14-33)16-24(34)31-25(19(3)4)27(36)29-20/h6-7,9-10,18-20,22,25H,8,11-17H2,1-5H3,(H,29,36)(H,30,35)(H,31,34)/t20-,22+,25-/m1/s1.

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

(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 529.68 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).