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

C35H42ClN7O3S — CID 129098770

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

(12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (PubChem CID 129098770) has the molecular formula C35H42ClN7O3S and a molecular weight of 676.29 g/mol. Its IUPAC name is (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• PubChem CID: 129098770
• Molecular Formula: C35H42ClN7O3S
• Molecular Weight: 676.29 g/mol
• Exact Mass: 675.28
• IUPAC Name: (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• SMILES: CCN1C(=O)[C@H](CN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C35H42ClN7O3S/c1-2-43-30(17-23-20-39-27-10-5-4-9-26(23)27)34(45)41-21-24-16-25(36)13-14-32(24)47-31-12-6-3-8-22(31)19-40-28(11-7-15-37)33(44)42-29(18-38)35(43)46/h3-6,8-10,12-14,16,20,28-30,39-40H,2,7,11,15,17-19,21,37-38H2,1H3,(H,41,45)(H,42,44)/t28-,29-,30-/m0/s1
• InChIKey: QFFWQBOOHFJDTC-DTXPUJKBSA-N
• XLogP: 3.70
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.29
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (CID 129098770) is (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

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

The canonical SMILES for (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is CCN1C(=O)[C@H](CN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

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

The InChIKey is QFFWQBOOHFJDTC-DTXPUJKBSA-N. The full InChI is InChI=1S/C35H42ClN7O3S/c1-2-43-30(17-23-20-39-27-10-5-4-9-26(23)27)34(45)41-21-24-16-25(36)13-14-32(24)47-31-12-6-3-8-22(31)19-40-28(11-7-15-37)33(44)42-29(18-38)35(43)46/h3-6,8-10,12-14,16,20,28-30,39-40H,2,7,11,15,17-19,21,37-38H2,1H3,(H,41,45)(H,42,44)/t28-,29-,30-/m0/s1.

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

(12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione has a molecular weight of 676.29 g/mol, XLogP of 3.70, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-15-(aminomethyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129098770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).