4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid

C40H45ClN8O6S2 — CID 153436349

About 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid

4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid (PubChem CID 153436349) has the molecular formula C40H45ClN8O6S2 and a molecular weight of 833.44 g/mol. Its IUPAC name is 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid
• PubChem CID: 153436349
• Molecular Formula: C40H45ClN8O6S2
• Molecular Weight: 833.44 g/mol
• Exact Mass: 832.26
• IUPAC Name: 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid
• SMILES: CN1C(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(=O)(=O)O)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C40H45ClN8O6S2/c1-49-35(20-26-22-45-32-8-3-2-7-29(26)32)38(51)47-23-30-28(24-10-12-27(13-11-24)57(53,54)55)14-15-31(41)36(30)56-39-25(6-5-19-44-39)21-46-33(16-18-43)37(50)48-34(40(49)52)9-4-17-42/h2-3,5-8,10-15,19,22,33-35,45-46H,4,9,16-18,20-21,23,42-43H2,1H3,(H,47,51)(H,48,50)(H,53,54,55)/t33-,34-,35-/m0/s1
• InChIKey: OKKTYSVGTSJICI-IMKBVMFZSA-N
• XLogP: 4.01
• TPSA: 225.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid?

The IUPAC name of 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid (CID 153436349) is 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid?

The canonical SMILES for 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid is CN1C(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(=O)(=O)O)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid?

The InChIKey is OKKTYSVGTSJICI-IMKBVMFZSA-N. The full InChI is InChI=1S/C40H45ClN8O6S2/c1-49-35(20-26-22-45-32-8-3-2-7-29(26)32)38(51)47-23-30-28(24-10-12-27(13-11-24)57(53,54)55)14-15-31(41)36(30)56-39-25(6-5-19-44-39)21-46-33(16-18-43)37(50)48-34(40(49)52)9-4-17-42/h2-3,5-8,10-15,19,22,33-35,45-46H,4,9,16-18,20-21,23,42-43H2,1H3,(H,47,51)(H,48,50)(H,53,54,55)/t33-,34-,35-/m0/s1.

What are the key properties of 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid?

4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid has a molecular weight of 833.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S,14S,17S)-11-(2-aminoethyl)-14-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzenesulfonic acid is sourced from PubChem (CID 153436349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).