3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide

About 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide

3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide (PubChem CID 154933901) has the molecular formula C36H42Cl2N8O4S and a molecular weight of 753.76 g/mol. Its IUPAC name is 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide.

Molecular Properties

Compound Name	3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide
PubChem CID	154933901
Molecular Formula	C36H42Cl2N8O4S
Molecular Weight	753.76 g/mol
Exact Mass	752.24
IUPAC Name	3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide
SMILES	CN1C(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)C1Cc1c[nH]c2ccccc12
InChI	InChI=1S/C36H42Cl2N8O4S/c1-46-30(16-22-19-42-27-9-3-2-8-25(22)27)34(49)44-20-23-15-24(37)17-26(38)32(23)51-35-21(7-6-14-41-35)18-43-28(11-12-31(40)47)33(48)45-29(36(46)50)10-4-5-13-39/h2-3,6-9,14-15,17,19,28-30,42-43H,4-5,10-13,16,18,20,39H2,1H3,(H2,40,47)(H,44,49)(H,45,48)
InChIKey	JLJYETQNIVXJQI-UHFFFAOYSA-N
XLogP	4.06
TPSA	188.33 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.76
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide?

The IUPAC name of 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide (CID 154933901) is 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide.

What is the SMILES notation for 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide?

The canonical SMILES for 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide is CN1C(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)C1Cc1c[nH]c2ccccc12.

What is the InChIKey of 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide?

The InChIKey is JLJYETQNIVXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N8O4S/c1-46-30(16-22-19-42-27-9-3-2-8-25(22)27)34(49)44-20-23-15-24(37)17-26(38)32(23)51-35-21(7-6-14-41-35)18-43-28(11-12-31(40)47)33(48)45-29(36(46)50)10-4-5-13-39/h2-3,6-9,14-15,17,19,28-30,42-43H,4-5,10-13,16,18,20,39H2,1H3,(H2,40,47)(H,44,49)(H,45,48).

What are the key properties of 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide?

3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide has a molecular weight of 753.76 g/mol, XLogP of 4.06, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-aminobutyl)-23,25-dichloro-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(21),3(8),4,6,22,24-hexaen-11-yl]propanamide is sourced from PubChem (CID 154933901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).