(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione

C31H44N4O4 — CID 70671172

About (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione

(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione (PubChem CID 70671172) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione.

Molecular Properties

• Compound Name: (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione
• PubChem CID: 70671172
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione
• SMILES: CCCN1C(=O)N(C)C(=O)[C@H](C(C)CC)NCCOc2ccccc2CCCNC(=O)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C31H44N4O4/c1-5-20-35-26(22-24-13-8-7-9-14-24)29(36)33-18-12-16-25-15-10-11-17-27(25)39-21-19-32-28(23(3)6-2)30(37)34(4)31(35)38/h7-11,13-15,17,23,26,28,32H,5-6,12,16,18-22H2,1-4H3,(H,33,36)/t23?,26-,28+/m1/s1
• InChIKey: GNBWSYSNOIOXRP-ZRLNXTAHSA-N
• XLogP: 4.03
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione?

The IUPAC name of (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione (CID 70671172) is (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione.

What is the SMILES notation for (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione?

The canonical SMILES for (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione is CCCN1C(=O)N(C)C(=O)[C@H](C(C)CC)NCCOc2ccccc2CCCNC(=O)[C@H]1Cc1ccccc1.

What is the InChIKey of (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione?

The InChIKey is GNBWSYSNOIOXRP-ZRLNXTAHSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-5-20-35-26(22-24-13-8-7-9-14-24)29(36)33-18-12-16-25-15-10-11-17-27(25)39-21-19-32-28(23(3)6-2)30(37)34(4)31(35)38/h7-11,13-15,17,23,26,28,32H,5-6,12,16,18-22H2,1-4H3,(H,33,36)/t23?,26-,28+/m1/s1.

What are the key properties of (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione?

(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione has a molecular weight of 536.72 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione is sourced from PubChem (CID 70671172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).