(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H42N4O5 — CID 11584669

About (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11584669) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 11584669
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O
• InChI: InChI=1S/C30H42N4O5/c1-4-21(2)27-30(38)34(3)25(20-35)29(37)33-24(19-22-11-6-5-7-12-22)28(36)32-16-10-14-23-13-8-9-15-26(23)39-18-17-31-27/h5-9,11-13,15,21,24-25,27,31,35H,4,10,14,16-20H2,1-3H3,(H,32,36)(H,33,37)/t21?,24-,25-,27+/m1/s1
• InChIKey: XWHHHOXGPJZCNQ-KHPAOSQTSA-N
• XLogP: 1.68
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11584669) is (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O.

What is the InChIKey of (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is XWHHHOXGPJZCNQ-KHPAOSQTSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-4-21(2)27-30(38)34(3)25(20-35)29(37)33-24(19-22-11-6-5-7-12-22)28(36)32-16-10-14-23-13-8-9-15-26(23)39-18-17-31-27/h5-9,11-13,15,21,24-25,27,31,35H,4,10,14,16-20H2,1-3H3,(H,32,36)(H,33,37)/t21?,24-,25-,27+/m1/s1.

What are the key properties of (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 538.69 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11584669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).