(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C27H45N5O4 — CID 24970115

About (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 24970115) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 24970115
• Molecular Formula: C27H45N5O4
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.35
• IUPAC Name: (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CCC(C)[C@@H]1NC[C@@H](C)Oc2cccnc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C27H45N5O4/c1-8-18(4)24-27(35)32(7)20(6)25(33)31-22(15-17(2)3)26(34)29-14-9-11-21-23(12-10-13-28-21)36-19(5)16-30-24/h10,12-13,17-20,22,24,30H,8-9,11,14-16H2,1-7H3,(H,29,34)(H,31,33)/t18?,19-,20-,22-,24+/m1/s1
• InChIKey: ISGYEIAGSBQWSY-NZYBIYNJSA-N
• XLogP: 2.29
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 24970115) is (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CCC(C)[C@@H]1NC[C@@H](C)Oc2cccnc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is ISGYEIAGSBQWSY-NZYBIYNJSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-8-18(4)24-27(35)32(7)20(6)25(33)31-22(15-17(2)3)26(34)29-14-9-11-21-23(12-10-13-28-21)36-19(5)16-30-24/h10,12-13,17-20,22,24,30H,8-9,11,14-16H2,1-7H3,(H,29,34)(H,31,33)/t18?,19-,20-,22-,24+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 503.69 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 24970115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).