(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

C38H47Cl2N7O3S — CID 153192010

About (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (PubChem CID 153192010) has the molecular formula C38H47Cl2N7O3S and a molecular weight of 752.81 g/mol. Its IUPAC name is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• PubChem CID: 153192010
• Molecular Formula: C38H47Cl2N7O3S
• Molecular Weight: 752.81 g/mol
• Exact Mass: 751.28
• IUPAC Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• SMILES: CCN1C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C38H47Cl2N7O3S/c1-2-47-33(18-26-22-44-31-12-4-3-11-29(26)31)36(49)46-23-27-17-28(39)20-30(40)35(27)51-37-25(10-8-16-43-37)21-45-32(13-7-15-42)34(48)19-24(38(47)50)9-5-6-14-41/h3-4,8,10-12,16-17,20,22,24,32-33,44-45H,2,5-7,9,13-15,18-19,21,23,41-42H2,1H3,(H,46,49)/t24-,32+,33+/m1/s1
• InChIKey: WIFQTEQTYXITIS-KMYQRJGFSA-N
• XLogP: 6.01
• TPSA: 159.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (CID 153192010) is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

What is the SMILES notation for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is CCN1C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The InChIKey is WIFQTEQTYXITIS-KMYQRJGFSA-N. The full InChI is InChI=1S/C38H47Cl2N7O3S/c1-2-47-33(18-26-22-44-31-12-4-3-11-29(26)31)36(49)46-23-27-17-28(39)20-30(40)35(27)51-37-25(10-8-16-43-37)21-45-32(13-7-15-42)34(48)19-24(38(47)50)9-5-6-14-41/h3-4,8,10-12,16-17,20,22,24,32-33,44-45H,2,5-7,9,13-15,18-19,21,23,41-42H2,1H3,(H,46,49)/t24-,32+,33+/m1/s1.

What are the key properties of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione has a molecular weight of 752.81 g/mol, XLogP of 6.01, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23,25-dichloro-16-ethyl-17-(1H-indol-3-ylmethyl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is sourced from PubChem (CID 153192010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).