(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione

C44H53ClN8O3S — CID 129078927

IUPAC(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cc(-c3ccc(CN)cc3)ccc2Sc2c(Cl)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H53ClN8O3S/c1-53-39(23-32-26-49-36-11-3-2-9-34(32)36)43(55)51-25-31-8-6-10-35(45)41(31)57-40-19-18-30(29-16-14-28(24-48)15-17-29)22-33(40)27-50-37(13-7-21-47)42(54)52-38(44(53)56)12-4-5-20-46/h2-3,6,8-11,14-19,22,26,37-39,49-50H,4-5,7,12-13,20-21,23-25,27,46-48H2,1H3,(H,51,55)(H,52,54)/t37-,38-,39-/m0/s1
InChIKeyCKYFMWKAUFDLME-IGMOWHQGSA-N
MW809.48 g/mol
LogP5.61
Rot. Bonds11

About (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione (PubChem CID 129078927) has the molecular formula C44H53ClN8O3S and a molecular weight of 809.48 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione.

Molecular Properties

Compound Name(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione
PubChem CID129078927
Molecular FormulaC44H53ClN8O3S
Molecular Weight809.48 g/mol
Exact Mass808.36
IUPAC Name(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cc(-c3ccc(CN)cc3)ccc2Sc2c(Cl)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H53ClN8O3S/c1-53-39(23-32-26-49-36-11-3-2-9-34(32)36)43(55)51-25-31-8-6-10-35(45)41(31)57-40-19-18-30(29-16-14-28(24-48)15-17-29)22-33(40)27-50-37(13-7-21-47)42(54)52-38(44(53)56)12-4-5-20-46/h2-3,6,8-11,14-19,22,26,37-39,49-50H,4-5,7,12-13,20-21,23-25,27,46-48H2,1H3,(H,51,55)(H,52,54)/t37-,38-,39-/m0/s1
InChIKeyCKYFMWKAUFDLME-IGMOWHQGSA-N
XLogP5.61
TPSA184.39 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.48
LogP ≤ 55.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione?
The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione (CID 129078927) is (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione.
What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione?
The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cc(-c3ccc(CN)cc3)ccc2Sc2c(Cl)cccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione?
The InChIKey is CKYFMWKAUFDLME-IGMOWHQGSA-N. The full InChI is InChI=1S/C44H53ClN8O3S/c1-53-39(23-32-26-49-36-11-3-2-9-34(32)36)43(55)51-25-31-8-6-10-35(45)41(31)57-40-19-18-30(29-16-14-28(24-48)15-17-29)22-33(40)27-50-37(13-7-21-47)42(54)52-38(44(53)56)12-4-5-20-46/h2-3,6,8-11,14-19,22,26,37-39,49-50H,4-5,7,12-13,20-21,23-25,27,46-48H2,1H3,(H,51,55)(H,52,54)/t37-,38-,39-/m0/s1.
What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione?
(12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione has a molecular weight of 809.48 g/mol, XLogP of 5.61, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S,18S)-15-(4-aminobutyl)-23-[4-(aminomethyl)phenyl]-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-11,14,17-trione is sourced from PubChem (CID 129078927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).