(11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C44H54ClN9O3S — CID 130298265

IUPAC(11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)NCc2cccnc2Sc2c(Cl)ccc(-c3cccc(CCN)c3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H54ClN9O3S/c1-54-39(24-31-26-50-36-13-3-2-12-33(31)36)42(56)52-27-34-32(29-10-6-9-28(23-29)18-21-48)16-17-35(45)40(34)58-43-30(11-8-22-49-43)25-51-37(15-7-20-47)41(55)53-38(44(54)57)14-4-5-19-46/h2-3,6,8-13,16-17,22-23,26,37-39,50-51H,4-5,7,14-15,18-21,24-25,27,46-48H2,1H3,(H,52,56)(H,53,55)/t37-,38-,39-/m0/s1
InChIKeyNKAZDZJPZOXBLQ-IGMOWHQGSA-N
MW824.50 g/mol
LogP5.05
Rot. Bonds12

About (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 130298265) has the molecular formula C44H54ClN9O3S and a molecular weight of 824.50 g/mol. Its IUPAC name is (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
PubChem CID130298265
Molecular FormulaC44H54ClN9O3S
Molecular Weight824.50 g/mol
Exact Mass823.38
IUPAC Name(11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)NCc2cccnc2Sc2c(Cl)ccc(-c3cccc(CCN)c3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H54ClN9O3S/c1-54-39(24-31-26-50-36-13-3-2-12-33(31)36)42(56)52-27-34-32(29-10-6-9-28(23-29)18-21-48)16-17-35(45)40(34)58-43-30(11-8-22-49-43)25-51-37(15-7-20-47)41(55)53-38(44(54)57)14-4-5-19-46/h2-3,6,8-13,16-17,22-23,26,37-39,50-51H,4-5,7,14-15,18-21,24-25,27,46-48H2,1H3,(H,52,56)(H,53,55)/t37-,38-,39-/m0/s1
InChIKeyNKAZDZJPZOXBLQ-IGMOWHQGSA-N
XLogP5.05
TPSA197.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.50
LogP ≤ 55.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 130298265) is (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)NCc2cccnc2Sc2c(Cl)ccc(-c3cccc(CCN)c3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?
The InChIKey is NKAZDZJPZOXBLQ-IGMOWHQGSA-N. The full InChI is InChI=1S/C44H54ClN9O3S/c1-54-39(24-31-26-50-36-13-3-2-12-33(31)36)42(56)52-27-34-32(29-10-6-9-28(23-29)18-21-48)16-17-35(45)40(34)58-43-30(11-8-22-49-43)25-51-37(15-7-20-47)41(55)53-38(44(54)57)14-4-5-19-46/h2-3,6,8-13,16-17,22-23,26,37-39,50-51H,4-5,7,14-15,18-21,24-25,27,46-48H2,1H3,(H,52,56)(H,53,55)/t37-,38-,39-/m0/s1.
What are the key properties of (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[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)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 824.50 g/mol, XLogP of 5.05, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,17S)-14-(4-aminobutyl)-22-[3-(2-aminoethyl)phenyl]-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 130298265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).