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

C29H43N5O6 — CID 155991176

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

(4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 155991176) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

• Compound Name: (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• PubChem CID: 155991176
• Molecular Formula: C29H43N5O6
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.32
• IUPAC Name: (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• SMILES: CC(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)CC1
• InChI: InChI=1S/C29H43N5O6/c1-18(2)23-17-40-24-10-7-6-9-21(24)27(37)30-22(11-12-25(36)32-26(19(3)4)28(38)31-23)29(39)34-14-8-13-33(15-16-34)20(5)35/h6-7,9-10,18-19,22-23,26H,8,11-17H2,1-5H3,(H,30,37)(H,31,38)(H,32,36)/t22-,23+,26+/m0/s1
• InChIKey: SCZPUSRDBUAZSX-PPJWLVRDSA-N
• XLogP: 1.32
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 155991176) is (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-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 (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The canonical SMILES for (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is CC(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)COc3ccccc3C(=O)N2)CC1.

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

The InChIKey is SCZPUSRDBUAZSX-PPJWLVRDSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-18(2)23-17-40-24-10-7-6-9-21(24)27(37)30-22(11-12-25(36)32-26(19(3)4)28(38)31-23)29(39)34-14-8-13-33(15-16-34)20(5)35/h6-7,9-10,18-19,22-23,26H,8,11-17H2,1-5H3,(H,30,37)(H,31,38)(H,32,36)/t22-,23+,26+/m0/s1.

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

(4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 557.69 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 155991176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).