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

C36H43Cl2N7O3S — CID 129079139

IUPAC(12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H43Cl2N7O3S/c1-45-31(17-23-20-41-28-10-4-3-9-26(23)28)35(47)43-21-24-16-25(37)18-27(38)33(24)49-32-13-5-2-8-22(32)19-42-29(11-6-14-39)34(46)44-30(36(45)48)12-7-15-40/h2-5,8-10,13,16,18,20,29-31,41-42H,6-7,11-12,14-15,17,19,21,39-40H2,1H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1
InChIKeyHVWYZNOASBJWNI-CHQNGUEUSA-N
MW724.76 g/mol
LogP4.75
Rot. Bonds8

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

(12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (PubChem CID 129079139) has the molecular formula C36H43Cl2N7O3S and a molecular weight of 724.76 g/mol. Its IUPAC name is (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

Molecular Properties

Compound Name(12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
PubChem CID129079139
Molecular FormulaC36H43Cl2N7O3S
Molecular Weight724.76 g/mol
Exact Mass723.25
IUPAC Name(12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
SMILESCN1C(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C36H43Cl2N7O3S/c1-45-31(17-23-20-41-28-10-4-3-9-26(23)28)35(47)43-21-24-16-25(37)18-27(38)33(24)49-32-13-5-2-8-22(32)19-42-29(11-6-14-39)34(46)44-30(36(45)48)12-7-15-40/h2-5,8-10,13,16,18,20,29-31,41-42H,6-7,11-12,14-15,17,19,21,39-40H2,1H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1
InChIKeyHVWYZNOASBJWNI-CHQNGUEUSA-N
XLogP4.75
TPSA158.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?
The IUPAC name of (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (CID 129079139) is (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.
What is the SMILES notation for (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?
The canonical SMILES for (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is CN1C(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?
The InChIKey is HVWYZNOASBJWNI-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H43Cl2N7O3S/c1-45-31(17-23-20-41-28-10-4-3-9-26(23)28)35(47)43-21-24-16-25(37)18-27(38)33(24)49-32-13-5-2-8-22(32)19-42-29(11-6-14-39)34(46)44-30(36(45)48)12-7-15-40/h2-5,8-10,13,16,18,20,29-31,41-42H,6-7,11-12,14-15,17,19,21,39-40H2,1H3,(H,43,47)(H,44,46)/t29-,30-,31-/m0/s1.
What are the key properties of (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?
(12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione has a molecular weight of 724.76 g/mol, XLogP of 4.75, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S,18S)-15,18-bis(3-aminopropyl)-4,6-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129079139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).