(11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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

C43H52ClN9O3S — CID 130298307

About (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 130298307) has the molecular formula C43H52ClN9O3S and a molecular weight of 810.47 g/mol. Its IUPAC name is (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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: 130298307
• Molecular Formula: C43H52ClN9O3S
• Molecular Weight: 810.47 g/mol
• Exact Mass: 809.36
• IUPAC Name: (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(CN)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C43H52ClN9O3S/c1-53-38(22-30-25-49-35-10-3-2-9-32(30)35)41(55)51-26-33-31(28-15-13-27(23-47)14-16-28)17-18-34(44)39(33)57-42-29(8-7-21-48-42)24-50-36(12-6-20-46)40(54)52-37(43(53)56)11-4-5-19-45/h2-3,7-10,13-18,21,25,36-38,49-50H,4-6,11-12,19-20,22-24,26,45-47H2,1H3,(H,51,55)(H,52,54)/t36-,37-,38-/m0/s1
• InChIKey: FZIVSAPJARIDAD-QXUSSCGESA-N
• XLogP: 5.00
• TPSA: 197.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 130298307) is (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(CN)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 FZIVSAPJARIDAD-QXUSSCGESA-N. The full InChI is InChI=1S/C43H52ClN9O3S/c1-53-38(22-30-25-49-35-10-3-2-9-32(30)35)41(55)51-26-33-31(28-15-13-27(23-47)14-16-28)17-18-34(44)39(33)57-42-29(8-7-21-48-42)24-50-36(12-6-20-46)40(54)52-37(43(53)56)11-4-5-19-45/h2-3,7-10,13-18,21,25,36-38,49-50H,4-6,11-12,19-20,22-24,26,45-47H2,1H3,(H,51,55)(H,52,54)/t36-,37-,38-/m0/s1.

What are the key properties of (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 810.47 g/mol, XLogP of 5.00, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-14-(4-aminobutyl)-22-[4-(aminomethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 130298307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).