(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C26H30N6O5S — CID 138380735

About (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 138380735) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 138380735
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: CC(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1
• InChI: InChI=1S/C26H30N6O5S/c1-15(2)22-26-30-20(14-38-26)24(36)28-18(11-17-7-5-4-6-8-17)25-29-19(13-37-25)23(35)27-9-10-32(16(3)33)12-21(34)31-22/h4-8,13-15,18,22H,9-12H2,1-3H3,(H,27,35)(H,28,36)(H,31,34)/t18-,22-/m0/s1
• InChIKey: OIQLUKDLJOKILW-AVRDEDQJSA-N
• XLogP: 2.25
• TPSA: 146.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 138380735) is (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1.

What is the InChIKey of (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is OIQLUKDLJOKILW-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-15(2)22-26-30-20(14-38-26)24(36)28-18(11-17-7-5-4-6-8-17)25-29-19(13-37-25)23(35)27-9-10-32(16(3)33)12-21(34)31-22/h4-8,13-15,18,22H,9-12H2,1-3H3,(H,27,35)(H,28,36)(H,31,34)/t18-,22-/m0/s1.

What are the key properties of (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 538.63 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 138380735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).