(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

C36H45ClN8O3S — CID 130298311

IUPAC(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H45ClN8O3S/c1-45-30(17-24-20-40-27-11-4-3-10-26(24)27)35(47)43-21-25-18-33(37)42-22-32(25)49-31-14-5-2-9-23(31)19-41-28(13-8-16-39)34(46)44-29(36(45)48)12-6-7-15-38/h2-5,9-11,14,18,20,22,28-30,40-41H,6-8,12-13,15-17,19,21,38-39H2,1H3,(H,43,47)(H,44,46)/t28-,29-,30-/m0/s1
InChIKeyRKHRXQKFQCMFAD-DTXPUJKBSA-N
MW705.33 g/mol
LogP3.88
Rot. Bonds9

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (PubChem CID 130298311) has the molecular formula C36H45ClN8O3S and a molecular weight of 705.33 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

Molecular Properties

Compound Name(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
PubChem CID130298311
Molecular FormulaC36H45ClN8O3S
Molecular Weight705.33 g/mol
Exact Mass704.30
IUPAC Name(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H45ClN8O3S/c1-45-30(17-24-20-40-27-11-4-3-10-26(24)27)35(47)43-21-25-18-33(37)42-22-32(25)49-31-14-5-2-9-23(31)19-41-28(13-8-16-39)34(46)44-29(36(45)48)12-6-7-15-38/h2-5,9-11,14,18,20,22,28-30,40-41H,6-8,12-13,15-17,19,21,38-39H2,1H3,(H,43,47)(H,44,46)/t28-,29-,30-/m0/s1
InChIKeyRKHRXQKFQCMFAD-DTXPUJKBSA-N
XLogP3.88
TPSA171.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.33
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?
The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (CID 130298311) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.
What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?
The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2cnc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?
The InChIKey is RKHRXQKFQCMFAD-DTXPUJKBSA-N. The full InChI is InChI=1S/C36H45ClN8O3S/c1-45-30(17-24-20-40-27-11-4-3-10-26(24)27)35(47)43-21-25-18-33(37)42-22-32(25)49-31-14-5-2-9-23(31)19-41-28(13-8-16-39)34(46)44-29(36(45)48)12-6-7-15-38/h2-5,9-11,14,18,20,22,28-30,40-41H,6-8,12-13,15-17,19,21,38-39H2,1H3,(H,43,47)(H,44,46)/t28-,29-,30-/m0/s1.
What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?
(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione has a molecular weight of 705.33 g/mol, XLogP of 3.88, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 130298311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).