(11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C32H38ClN9O3S — CID 154934084

About (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

(11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 154934084) has the molecular formula C32H38ClN9O3S and a molecular weight of 664.24 g/mol. Its IUPAC name is (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 154934084
• Molecular Formula: C32H38ClN9O3S
• Molecular Weight: 664.24 g/mol
• Exact Mass: 663.25
• IUPAC Name: (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• SMILES: CN1C(=O)[C@H](CN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cncc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H38ClN9O3S/c1-42-27(12-20-16-38-24-8-3-2-7-22(20)24)30(44)40-17-21-14-36-18-23(33)28(21)46-31-19(6-5-11-37-31)15-39-25(9-4-10-34)29(43)41-26(13-35)32(42)45/h2-3,5-8,11,14,16,18,25-27,38-39H,4,9-10,12-13,15,17,34-35H2,1H3,(H,40,44)(H,41,43)/t25-,26-,27-/m0/s1
• InChIKey: WYTIMFHHNVTXIV-QKDODKLFSA-N
• XLogP: 2.10
• TPSA: 184.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.24
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The IUPAC name of (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 154934084) is (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

What is the SMILES notation for (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is CN1C(=O)[C@H](CN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cncc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The InChIKey is WYTIMFHHNVTXIV-QKDODKLFSA-N. The full InChI is InChI=1S/C32H38ClN9O3S/c1-42-27(12-20-16-38-24-8-3-2-7-22(20)24)30(44)40-17-21-14-36-18-23(33)28(21)46-31-19(6-5-11-37-31)15-39-25(9-4-10-34)29(43)41-26(13-35)32(42)45/h2-3,5-8,11,14,16,18,25-27,38-39H,4,9-10,12-13,15,17,34-35H2,1H3,(H,40,44)(H,41,43)/t25-,26-,27-/m0/s1.

What are the key properties of (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

(11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 664.24 g/mol, XLogP of 2.10, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,23-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 154934084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).