(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone

C27H34N4O6 — CID 137341610

About (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone

(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone (PubChem CID 137341610) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone.

Molecular Properties

• Compound Name: (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
• PubChem CID: 137341610
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
• SMILES: COc1ccc2cc1OCCCNC(=O)[C@H](C)N(C)C(=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C27H34N4O6/c1-18-25(33)28-13-7-15-37-23-17-20(10-11-22(23)36-3)26(34)30-21(16-19-8-5-4-6-9-19)27(35)29-14-12-24(32)31(18)2/h4-6,8-11,17-18,21H,7,12-16H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t18-,21-/m0/s1
• InChIKey: DDSLYHKVOBONOY-RXVVDRJESA-N
• XLogP: 1.29
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone?

The IUPAC name of (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone (CID 137341610) is (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone.

What is the SMILES notation for (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone?

The canonical SMILES for (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone is COc1ccc2cc1OCCCNC(=O)[C@H](C)N(C)C(=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone?

The InChIKey is DDSLYHKVOBONOY-RXVVDRJESA-N. The full InChI is InChI=1S/C27H34N4O6/c1-18-25(33)28-13-7-15-37-23-17-20(10-11-22(23)36-3)26(34)30-21(16-19-8-5-4-6-9-19)27(35)29-14-12-24(32)31(18)2/h4-6,8-11,17-18,21H,7,12-16H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)/t18-,21-/m0/s1.

What are the key properties of (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone?

(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone has a molecular weight of 510.59 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone is sourced from PubChem (CID 137341610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).