4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide

C44H54ClN9O6S2 — CID 130298427

About 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide

4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 130298427) has the molecular formula C44H54ClN9O6S2 and a molecular weight of 904.56 g/mol. Its IUPAC name is 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide
• PubChem CID: 130298427
• Molecular Formula: C44H54ClN9O6S2
• Molecular Weight: 904.56 g/mol
• Exact Mass: 903.33
• IUPAC Name: 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(=O)(=O)NCCO)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C44H54ClN9O6S2/c1-54-39(24-30-26-49-36-10-3-2-9-33(30)36)42(57)51-27-34-32(28-13-15-31(16-14-28)62(59,60)52-22-23-55)17-18-35(45)40(34)61-43-29(8-7-21-48-43)25-50-37(12-6-20-47)41(56)53-38(44(54)58)11-4-5-19-46/h2-3,7-10,13-18,21,26,37-39,49-50,52,55H,4-6,11-12,19-20,22-25,27,46-47H2,1H3,(H,51,57)(H,53,56)/t37-,38-,39-/m0/s1
• InChIKey: MNSBMOFVJCOBFD-IGMOWHQGSA-N
• XLogP: 3.82
• TPSA: 237.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide?

The IUPAC name of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide (CID 130298427) is 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide.

What is the SMILES notation for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide?

The canonical SMILES for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(=O)(=O)NCCO)cc3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide?

The InChIKey is MNSBMOFVJCOBFD-IGMOWHQGSA-N. The full InChI is InChI=1S/C44H54ClN9O6S2/c1-54-39(24-30-26-49-36-10-3-2-9-33(30)36)42(57)51-27-34-32(28-13-15-31(16-14-28)62(59,60)52-22-23-55)17-18-35(45)40(34)61-43-29(8-7-21-48-43)25-50-37(12-6-20-47)41(56)53-38(44(54)58)11-4-5-19-46/h2-3,7-10,13-18,21,26,37-39,49-50,52,55H,4-6,11-12,19-20,22-25,27,46-47H2,1H3,(H,51,57)(H,53,56)/t37-,38-,39-/m0/s1.

What are the key properties of 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide?

4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 904.56 g/mol, XLogP of 3.82, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(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]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 130298427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).