(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C35H44ClN9O3S — CID 129079546

IUPAC(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H44ClN9O3S/c1-45-29(16-23-19-40-26-10-3-2-9-25(23)26)33(47)43-20-24-17-31(36)42-21-30(24)49-34-22(8-7-15-39-34)18-41-27(12-6-14-38)32(46)44-28(35(45)48)11-4-5-13-37/h2-3,7-10,15,17,19,21,27-29,40-41H,4-6,11-14,16,18,20,37-38H2,1H3,(H,43,47)(H,44,46)/t27-,28-,29-/m0/s1
InChIKeyXHVFRBHOHOQMOV-AWCRTANDSA-N
MW706.32 g/mol
LogP3.27
Rot. Bonds9

About (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 129079546) has the molecular formula C35H44ClN9O3S and a molecular weight of 706.32 g/mol. Its IUPAC name is (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

Compound Name(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
PubChem CID129079546
Molecular FormulaC35H44ClN9O3S
Molecular Weight706.32 g/mol
Exact Mass705.30
IUPAC Name(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H44ClN9O3S/c1-45-29(16-23-19-40-26-10-3-2-9-25(23)26)33(47)43-20-24-17-31(36)42-21-30(24)49-34-22(8-7-15-39-34)18-41-27(12-6-14-38)32(46)44-28(35(45)48)11-4-5-13-37/h2-3,7-10,15,17,19,21,27-29,40-41H,4-6,11-14,16,18,20,37-38H2,1H3,(H,43,47)(H,44,46)/t27-,28-,29-/m0/s1
InChIKeyXHVFRBHOHOQMOV-AWCRTANDSA-N
XLogP3.27
TPSA184.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.32
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?
The IUPAC name of (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 129079546) is (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.
What is the SMILES notation for (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?
The canonical SMILES for (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?
The InChIKey is XHVFRBHOHOQMOV-AWCRTANDSA-N. The full InChI is InChI=1S/C35H44ClN9O3S/c1-45-29(16-23-19-40-26-10-3-2-9-25(23)26)33(47)43-20-24-17-31(36)42-21-30(24)49-34-22(8-7-15-39-34)18-41-27(12-6-14-38)32(46)44-28(35(45)48)11-4-5-13-37/h2-3,7-10,15,17,19,21,27-29,40-41H,4-6,11-14,16,18,20,37-38H2,1H3,(H,43,47)(H,44,46)/t27-,28-,29-/m0/s1.
What are the key properties of (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?
(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 706.32 g/mol, XLogP of 3.27, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-23-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19,24-hexazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 129079546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).