(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide

C31H40N4O4 — CID 59040919

About (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide

(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 59040919) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
• PubChem CID: 59040919
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
• SMILES: CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccccc1)C3
• InChI: InChI=1S/C31H40N4O4/c1-4-9-23(28(32)36)24(16-19(2)3)29(37)34-25-15-14-21-12-8-13-22-17-26(35(27(21)22)31(25)39)30(38)33-18-20-10-6-5-7-11-20/h5-8,10-13,19,23-26H,4,9,14-18H2,1-3H3,(H2,32,36)(H,33,38)(H,34,37)/t23-,24+,25-,26-/m0/s1
• InChIKey: OPBUVUVEBXXANK-QYOOZWMWSA-N
• XLogP: 3.26
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide?

The IUPAC name of (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide (CID 59040919) is (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

What is the SMILES notation for (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide?

The canonical SMILES for (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccccc1)C3.

What is the InChIKey of (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide?

The InChIKey is OPBUVUVEBXXANK-QYOOZWMWSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-9-23(28(32)36)24(16-19(2)3)29(37)34-25-15-14-21-12-8-13-22-17-26(35(27(21)22)31(25)39)30(38)33-18-20-10-6-5-7-11-20/h5-8,10-13,19,23-26H,4,9,14-18H2,1-3H3,(H2,32,36)(H,33,38)(H,34,37)/t23-,24+,25-,26-/m0/s1.

What are the key properties of (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide?

(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 532.69 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 59040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).