(4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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

C29H34N10O4S2 — CID 138379291

About (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 138379291) has the molecular formula C29H34N10O4S2 and a molecular weight of 650.79 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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: 138379291
• Molecular Formula: C29H34N10O4S2
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.22
• IUPAC Name: (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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)CCn2cnnn2)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C29H34N10O4S2/c1-18(2)25-29-34-21(15-45-29)26(42)30-10-6-11-38(24(41)9-12-39-17-31-36-37-39)14-23(40)32-20(13-19-7-4-3-5-8-19)28-33-22(16-44-28)27(43)35-25/h3-5,7-8,15-18,20,25H,6,9-14H2,1-2H3,(H,30,42)(H,32,40)(H,35,43)/t20-,25-/m0/s1
• InChIKey: XNTWUZGXIGCQRF-CPJSRVTESA-N
• XLogP: 2.17
• TPSA: 176.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 138379291) is (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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)CCn2cnnn2)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 XNTWUZGXIGCQRF-CPJSRVTESA-N. The full InChI is InChI=1S/C29H34N10O4S2/c1-18(2)25-29-34-21(15-45-29)26(42)30-10-6-11-38(24(41)9-12-39-17-31-36-37-39)14-23(40)32-20(13-19-7-4-3-5-8-19)28-33-22(16-44-28)27(43)35-25/h3-5,7-8,15-18,20,25H,6,9-14H2,1-2H3,(H,30,42)(H,32,40)(H,35,43)/t20-,25-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 650.79 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 138379291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).