(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C32H45N5O5 — CID 133076044

About (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133076044) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133076044
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN(C)C)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C32H45N5O5/c1-22(2)26-21-42-28-15-10-9-14-24(28)30(39)34-25(31(40)33-18-11-19-36(3)4)16-17-29(38)37(5)27(32(41)35-26)20-23-12-7-6-8-13-23/h6-10,12-15,22,25-27H,11,16-21H2,1-5H3,(H,33,40)(H,34,39)(H,35,41)/t25-,26-,27-/m0/s1
• InChIKey: MJCLLQKQFYHRPT-QKDODKLFSA-N
• XLogP: 2.24
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133076044) is (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN(C)C)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is MJCLLQKQFYHRPT-QKDODKLFSA-N. The full InChI is InChI=1S/C32H45N5O5/c1-22(2)26-21-42-28-15-10-9-14-24(28)30(39)34-25(31(40)33-18-11-19-36(3)4)16-17-29(38)37(5)27(32(41)35-26)20-23-12-7-6-8-13-23/h6-10,12-15,22,25-27H,11,16-21H2,1-5H3,(H,33,40)(H,34,39)(H,35,41)/t25-,26-,27-/m0/s1.

What are the key properties of (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).