(4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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

C29H34N6O6S — CID 138387794

About (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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 138387794) has the molecular formula C29H34N6O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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: 138387794
• Molecular Formula: C29H34N6O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.23
• IUPAC Name: (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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(C)[C@@H]1NC(=O)CN(C(=O)C2(CO)CC2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C29H34N6O6S/c1-17(2)23-27-33-21(15-42-27)25(39)31-19(12-18-6-4-3-5-7-18)26-32-20(14-41-26)24(38)30-10-11-35(13-22(37)34-23)28(40)29(16-36)8-9-29/h3-7,14-15,17,19,23,36H,8-13,16H2,1-2H3,(H,30,38)(H,31,39)(H,34,37)/t19-,23-/m0/s1
• InChIKey: SPIVMDNFJSLCOB-CVDCTZTESA-N
• XLogP: 2.00
• TPSA: 166.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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 138387794) is (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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(C)[C@@H]1NC(=O)CN(C(=O)C2(CO)CC2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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 SPIVMDNFJSLCOB-CVDCTZTESA-N. The full InChI is InChI=1S/C29H34N6O6S/c1-17(2)23-27-33-21(15-42-27)25(39)31-19(12-18-6-4-3-5-7-18)26-32-20(14-41-26)24(38)30-10-11-35(13-22(37)34-23)28(40)29(16-36)8-9-29/h3-7,14-15,17,19,23,36H,8-13,16H2,1-2H3,(H,30,38)(H,31,39)(H,34,37)/t19-,23-/m0/s1.

What are the key properties of (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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 594.69 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-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 138387794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).