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

C30H43N5O4 — CID 59778915

About (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 59778915) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 59778915
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C30H43N5O4/c1-6-20(2)27-30(38)35(5)22(4)28(36)34-25(18-23-12-8-7-9-13-23)29(37)32-17-10-14-24-26(15-11-16-31-24)39-21(3)19-33-27/h7-9,11-13,15-16,20-22,25,27,33H,6,10,14,17-19H2,1-5H3,(H,32,37)(H,34,36)/t20?,21-,22-,25-,27+/m1/s1
• InChIKey: KHHKTVCQWQPWFV-UEOLFQNYSA-N
• XLogP: 2.49
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 59778915) is (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O.

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

The InChIKey is KHHKTVCQWQPWFV-UEOLFQNYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-6-20(2)27-30(38)35(5)22(4)28(36)34-25(18-23-12-8-7-9-13-23)29(37)32-17-10-14-24-26(15-11-16-31-24)39-21(3)19-33-27/h7-9,11-13,15-16,20-22,25,27,33H,6,10,14,17-19H2,1-5H3,(H,32,37)(H,34,36)/t20?,21-,22-,25-,27+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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 537.71 g/mol, XLogP of 2.49, 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)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-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 59778915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).