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

C29H38N4O6 — CID 138807714

About (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone (PubChem CID 138807714) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
• PubChem CID: 138807714
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(c2)OCCCNC1=O
• InChI: InChI=1S/C29H38N4O6/c1-4-19(2)26-29(37)30-14-8-16-39-24-18-21(11-12-23(24)38-3)27(35)32-22(17-20-9-6-5-7-10-20)28(36)31-15-13-25(34)33-26/h5-7,9-12,18-19,22,26H,4,8,13-17H2,1-3H3,(H,30,37)(H,31,36)(H,32,35)(H,33,34)/t19-,22-,26-/m0/s1
• InChIKey: IVYBZRBYRGOEHE-NHZRIVAWSA-N
• XLogP: 1.97
• TPSA: 134.86 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	538.65
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone (CID 138807714) is (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(c2)OCCCNC1=O.

What is the InChIKey of (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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 IVYBZRBYRGOEHE-NHZRIVAWSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-4-19(2)26-29(37)30-14-8-16-39-24-18-21(11-12-23(24)38-3)27(35)32-22(17-20-9-6-5-7-10-20)28(36)31-15-13-25(34)33-26/h5-7,9-12,18-19,22,26H,4,8,13-17H2,1-3H3,(H,30,37)(H,31,36)(H,32,35)(H,33,34)/t19-,22-,26-/m0/s1.

What are the key properties of (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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-8-[(2S)-butan-2-yl]-21-methoxy-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 538.65 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-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 138807714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).