(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C47H58ClN9O3S — CID 152985089

About (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 152985089) has the molecular formula C47H58ClN9O3S and a molecular weight of 864.56 g/mol. Its IUPAC name is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 152985089
• Molecular Formula: C47H58ClN9O3S
• Molecular Weight: 864.56 g/mol
• Exact Mass: 863.41
• IUPAC Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[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)CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(N4CCNCC4)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C47H58ClN9O3S/c1-56-42(26-34-29-53-40-11-3-2-10-37(34)40)45(59)55-30-38-36(31-13-15-35(16-14-31)57-24-22-51-23-25-57)17-18-39(48)44(38)61-46-33(9-7-21-52-46)28-54-41(12-6-20-50)43(58)27-32(47(56)60)8-4-5-19-49/h2-3,7,9-11,13-18,21,29,32,41-42,51,53-54H,4-6,8,12,19-20,22-28,30,49-50H2,1H3,(H,55,59)/t32-,41+,42+/m1/s1
• InChIKey: UVDQKTGJMICPIT-GORMCOKISA-N
• XLogP: 6.05
• TPSA: 174.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 152985089) is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[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,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[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)CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(N4CCNCC4)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The InChIKey is UVDQKTGJMICPIT-GORMCOKISA-N. The full InChI is InChI=1S/C47H58ClN9O3S/c1-56-42(26-34-29-53-40-11-3-2-10-37(34)40)45(59)55-30-38-36(31-13-15-35(16-14-31)57-24-22-51-23-25-57)17-18-39(48)44(38)61-46-33(9-7-21-52-46)28-54-41(12-6-20-50)43(58)27-32(47(56)60)8-4-5-19-49/h2-3,7,9-11,13-18,21,29,32,41-42,51,53-54H,4-6,8,12,19-20,22-28,30,49-50H2,1H3,(H,55,59)/t32-,41+,42+/m1/s1.

What are the key properties of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 864.56 g/mol, XLogP of 6.05, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-piperazin-1-ylphenyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 152985089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).