(4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione

C31H41N7O4S2 — CID 138379889

About (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione

(4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione (PubChem CID 138379889) has the molecular formula C31H41N7O4S2 and a molecular weight of 639.85 g/mol. Its IUPAC name is (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione.

Molecular Properties

• Compound Name: (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
• PubChem CID: 138379889
• Molecular Formula: C31H41N7O4S2
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.27
• IUPAC Name: (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
• SMILES: CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C31H41N7O4S2/c1-20(2)16-22-30-37-25(19-44-30)29(42)35-23(17-21-8-4-3-5-9-21)31-36-24(18-43-31)28(41)33-13-7-15-38(27(40)11-12-32)14-6-10-26(39)34-22/h3-5,8-9,18-20,22-23H,6-7,10-17,32H2,1-2H3,(H,33,41)(H,34,39)(H,35,42)/t22-,23-/m0/s1
• InChIKey: XNASWLHICAEBCI-GOTSBHOMSA-N
• XLogP: 3.61
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The IUPAC name of (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione (CID 138379889) is (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione.

What is the SMILES notation for (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The canonical SMILES for (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione is CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The InChIKey is XNASWLHICAEBCI-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H41N7O4S2/c1-20(2)16-22-30-37-25(19-44-30)29(42)35-23(17-21-8-4-3-5-9-21)31-36-24(18-43-31)28(41)33-13-7-15-38(27(40)11-12-32)14-6-10-26(39)34-22/h3-5,8-9,18-20,22-23H,6-7,10-17,32H2,1-2H3,(H,33,41)(H,34,39)(H,35,42)/t22-,23-/m0/s1.

What are the key properties of (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

(4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione has a molecular weight of 639.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione is sourced from PubChem (CID 138379889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).