(4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

C33H41N7O5S2 — CID 138383787

About (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

(4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (PubChem CID 138383787) has the molecular formula C33H41N7O5S2 and a molecular weight of 679.87 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

Molecular Properties

• Compound Name: (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• PubChem CID: 138383787
• Molecular Formula: C33H41N7O5S2
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.26
• IUPAC Name: (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCN2CCCCC2=O)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C33H41N7O5S2/c1-21(2)29-33-37-24(19-47-33)30(44)34-13-8-15-40(28(43)12-16-39-14-7-6-11-27(39)42)18-26(41)35-23(17-22-9-4-3-5-10-22)32-36-25(20-46-32)31(45)38-29/h3-5,9-10,19-21,23,29H,6-8,11-18H2,1-2H3,(H,34,44)(H,35,41)(H,38,45)/t23-,29-/m0/s1
• InChIKey: VFKXAGZEABMQMH-IADCTJSHSA-N
• XLogP: 3.49
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The IUPAC name of (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (CID 138383787) is (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

What is the SMILES notation for (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The canonical SMILES for (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCN2CCCCC2=O)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The InChIKey is VFKXAGZEABMQMH-IADCTJSHSA-N. The full InChI is InChI=1S/C33H41N7O5S2/c1-21(2)29-33-37-24(19-47-33)30(44)34-13-8-15-40(28(43)12-16-39-14-7-6-11-27(39)42)18-26(41)35-23(17-22-9-4-3-5-10-22)32-36-25(20-46-32)31(45)38-29/h3-5,9-10,19-21,23,29H,6-8,11-18H2,1-2H3,(H,34,44)(H,35,41)(H,38,45)/t23-,29-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

(4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione has a molecular weight of 679.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-[3-(2-oxopiperidin-1-yl)propanoyl]-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is sourced from PubChem (CID 138383787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).