(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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

C43H50ClFN8O3S — CID 146952123

IUPAC(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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
SMILESCc1[nH]c2ccccc2c1C[C@H]1C(=O)NCc2cc(-c3ccnc(F)c3)cc(Cl)c2Sc2ncccc2CN[C@@H](CCCN)C(=O)C[C@@H](CCCCN)C(=O)N1C
InChIInChI=1S/C43H50ClFN8O3S/c1-26-33(32-11-3-4-12-35(32)52-26)23-37-41(55)51-25-31-19-30(27-14-18-48-39(45)22-27)20-34(44)40(31)57-42-29(10-8-17-49-42)24-50-36(13-7-16-47)38(54)21-28(9-5-6-15-46)43(56)53(37)2/h3-4,8,10-12,14,17-20,22,28,36-37,50,52H,5-7,9,13,15-16,21,23-25,46-47H2,1-2H3,(H,51,55)/t28-,36+,37+/m1/s1
InChIKeyAIXWBFMOKFPFJJ-ZTALTGERSA-N
MW813.44 g/mol
LogP6.48
Rot. Bonds10

About (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 146952123) has the molecular formula C43H50ClFN8O3S and a molecular weight of 813.44 g/mol. Its IUPAC name is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 CID146952123
Molecular FormulaC43H50ClFN8O3S
Molecular Weight813.44 g/mol
Exact Mass812.34
IUPAC Name(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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
SMILESCc1[nH]c2ccccc2c1C[C@H]1C(=O)NCc2cc(-c3ccnc(F)c3)cc(Cl)c2Sc2ncccc2CN[C@@H](CCCN)C(=O)C[C@@H](CCCCN)C(=O)N1C
InChIInChI=1S/C43H50ClFN8O3S/c1-26-33(32-11-3-4-12-35(32)52-26)23-37-41(55)51-25-31-19-30(27-14-18-48-39(45)22-27)20-34(44)40(31)57-42-29(10-8-17-49-42)24-50-36(13-7-16-47)38(54)21-28(9-5-6-15-46)43(56)53(37)2/h3-4,8,10-12,14,17-20,22,28,36-37,50,52H,5-7,9,13,15-16,21,23-25,46-47H2,1-2H3,(H,51,55)/t28-,36+,37+/m1/s1
InChIKeyAIXWBFMOKFPFJJ-ZTALTGERSA-N
XLogP6.48
TPSA172.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.44
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 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 (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 146952123) is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 Cc1[nH]c2ccccc2c1C[C@H]1C(=O)NCc2cc(-c3ccnc(F)c3)cc(Cl)c2Sc2ncccc2CN[C@@H](CCCN)C(=O)C[C@@H](CCCCN)C(=O)N1C.
What is the InChIKey of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 AIXWBFMOKFPFJJ-ZTALTGERSA-N. The full InChI is InChI=1S/C43H50ClFN8O3S/c1-26-33(32-11-3-4-12-35(32)52-26)23-37-41(55)51-25-31-19-30(27-14-18-48-39(45)22-27)20-34(44)40(31)57-42-29(10-8-17-49-42)24-50-36(13-7-16-47)38(54)21-28(9-5-6-15-46)43(56)53(37)2/h3-4,8,10-12,14,17-20,22,28,36-37,50,52H,5-7,9,13,15-16,21,23-25,46-47H2,1-2H3,(H,51,55)/t28-,36+,37+/m1/s1.
What are the key properties of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 813.44 g/mol, XLogP of 6.48, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-23-(2-fluoro-4-pyridinyl)-16-methyl-17-[(2-methyl-1H-indol-3-yl)methyl]-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 146952123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).