3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide

C27H38N6O7 — CID 133076893

About 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide

3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide (PubChem CID 133076893) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide
• PubChem CID: 133076893
• Molecular Formula: C27H38N6O7
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.28
• IUPAC Name: 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide
• SMILES: CC(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1
• InChI: InChI=1S/C27H38N6O7/c1-18(34)32-12-5-13-33(15-14-32)27(39)21-9-11-24(36)29-20(8-10-23(28)35)26(38)31(2)16-17-40-22-7-4-3-6-19(22)25(37)30-21/h3-4,6-7,20-21H,5,8-17H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37)/t20-,21-/m0/s1
• InChIKey: VGZDGGUUPGESQI-SFTDATJTSA-N
• XLogP: -0.75
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide?

The IUPAC name of 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide (CID 133076893) is 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide.

What is the SMILES notation for 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide?

The canonical SMILES for 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide is CC(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1.

What is the InChIKey of 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide?

The InChIKey is VGZDGGUUPGESQI-SFTDATJTSA-N. The full InChI is InChI=1S/C27H38N6O7/c1-18(34)32-12-5-13-33(15-14-32)27(39)21-9-11-24(36)29-20(8-10-23(28)35)26(38)31(2)16-17-40-22-7-4-3-6-19(22)25(37)30-21/h3-4,6-7,20-21H,5,8-17H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37)/t20-,21-/m0/s1.

What are the key properties of 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide?

3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide has a molecular weight of 558.64 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide is sourced from PubChem (CID 133076893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).