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-(dimethylamino)ethyl]benzamide

C47H59ClN10O4S — CID 129096843

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-(dimethylamino)ethyl]benzamide

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-(dimethylamino)ethyl]benzamide (PubChem CID 129096843) has the molecular formula C47H59ClN10O4S and a molecular weight of 895.57 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-(dimethylamino)ethyl]benzamide.

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-(dimethylamino)ethyl]benzamide
• PubChem CID: 129096843
• Molecular Formula: C47H59ClN10O4S
• Molecular Weight: 895.57 g/mol
• Exact Mass: 894.41
• 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-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2ccc(Cl)c3c2CNC(=O)[C@H](Cc2c[nH]c4ccccc24)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2S3)cc1
• InChI: InChI=1S/C47H59ClN10O4S/c1-57(2)25-24-51-43(59)31-17-15-30(16-18-31)34-19-20-37(48)42-36(34)29-55-45(61)41(26-33-28-53-38-12-5-4-11-35(33)38)58(3)47(62)40(13-6-7-21-49)56-44(60)39(14-8-22-50)54-27-32-10-9-23-52-46(32)63-42/h4-5,9-12,15-20,23,28,39-41,53-54H,6-8,13-14,21-22,24-27,29,49-50H2,1-3H3,(H,51,59)(H,55,61)(H,56,60)/t39-,40-,41-/m0/s1
• InChIKey: ONNJBUDTRPDQKX-YKXUKSTASA-N
• XLogP: 4.84
• TPSA: 203.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	7
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 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-(dimethylamino)ethyl]benzamide?

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-(dimethylamino)ethyl]benzamide (CID 129096843) 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-(dimethylamino)ethyl]benzamide.

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-(dimethylamino)ethyl]benzamide?

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-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(Cl)c3c2CNC(=O)[C@H](Cc2c[nH]c4ccccc24)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2S3)cc1.

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-(dimethylamino)ethyl]benzamide?

The InChIKey is ONNJBUDTRPDQKX-YKXUKSTASA-N. The full InChI is InChI=1S/C47H59ClN10O4S/c1-57(2)25-24-51-43(59)31-17-15-30(16-18-31)34-19-20-37(48)42-36(34)29-55-45(61)41(26-33-28-53-38-12-5-4-11-35(33)38)58(3)47(62)40(13-6-7-21-49)56-44(60)39(14-8-22-50)54-27-32-10-9-23-52-46(32)63-42/h4-5,9-12,15-20,23,28,39-41,53-54H,6-8,13-14,21-22,24-27,29,49-50H2,1-3H3,(H,51,59)(H,55,61)(H,56,60)/t39-,40-,41-/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-(dimethylamino)ethyl]benzamide?

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-(dimethylamino)ethyl]benzamide has a molecular weight of 895.57 g/mol, XLogP of 4.84, 14 rotatable bonds, 7 hydrogen bond donors, and 10 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-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 129096843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).