(11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C44H52ClN9O4S — CID 130319566

About (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 130319566) has the molecular formula C44H52ClN9O4S and a molecular weight of 838.48 g/mol. Its IUPAC name is (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 130319566
• Molecular Formula: C44H52ClN9O4S
• Molecular Weight: 838.48 g/mol
• Exact Mass: 837.36
• IUPAC Name: (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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)ccc(-c3ccc(OC4CCNCC4)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C44H52ClN9O4S/c1-54-39(22-29-25-50-36-8-3-2-7-33(29)36)42(56)52-26-34-32(27-10-12-30(13-11-27)58-31-16-20-48-21-17-31)14-15-35(45)40(34)59-43-28(6-5-19-49-43)24-51-37(9-4-18-46)41(55)53-38(23-47)44(54)57/h2-3,5-8,10-15,19,25,31,37-39,48,50-51H,4,9,16-18,20-24,26,46-47H2,1H3,(H,52,56)(H,53,55)/t37-,38-,39-/m0/s1
• InChIKey: DSHFWMHDHUDJHB-IGMOWHQGSA-N
• XLogP: 4.51
• TPSA: 192.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 130319566) is (11S,14S,17S)-14-(aminomethyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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)ccc(-c3ccc(OC4CCNCC4)cc3)c2CNC(=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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The InChIKey is DSHFWMHDHUDJHB-IGMOWHQGSA-N. The full InChI is InChI=1S/C44H52ClN9O4S/c1-54-39(22-29-25-50-36-8-3-2-7-33(29)36)42(56)52-26-34-32(27-10-12-30(13-11-27)58-31-16-20-48-21-17-31)14-15-35(45)40(34)59-43-28(6-5-19-49-43)24-51-37(9-4-18-46)41(55)53-38(23-47)44(54)57/h2-3,5-8,10-15,19,25,31,37-39,48,50-51H,4,9,16-18,20-24,26,46-47H2,1H3,(H,52,56)(H,53,55)/t37-,38-,39-/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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 838.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 7 hydrogen bond donors, and 10 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-22-(4-piperidin-4-yloxyphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 130319566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).