(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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

C42H49ClN8O3S — CID 129079274

IUPAC(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(-c3cccnc3)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H49ClN8O3S/c1-51-37(22-30-25-47-34-13-4-3-12-32(30)34)41(53)49-26-31-20-29(27-11-9-19-46-23-27)21-33(43)39(31)55-38-16-5-2-10-28(38)24-48-35(15-8-18-45)40(52)50-36(42(51)54)14-6-7-17-44/h2-5,9-13,16,19-21,23,25,35-37,47-48H,6-8,14-15,17-18,22,24,26,44-45H2,1H3,(H,49,53)(H,50,52)/t35-,36-,37-/m0/s1
InChIKeyBCRJPZCTIXLWTJ-FSEITFBQSA-N
MW781.43 g/mol
LogP5.54
Rot. Bonds10

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 129079274) has the molecular formula C42H49ClN8O3S and a molecular weight of 781.43 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 CID129079274
Molecular FormulaC42H49ClN8O3S
Molecular Weight781.43 g/mol
Exact Mass780.33
IUPAC Name(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(-c3cccnc3)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H49ClN8O3S/c1-51-37(22-30-25-47-34-13-4-3-12-32(30)34)41(53)49-26-31-20-29(27-11-9-19-46-23-27)21-33(43)39(31)55-38-16-5-2-10-28(38)24-48-35(15-8-18-45)40(52)50-36(42(51)54)14-6-7-17-44/h2-5,9-13,16,19-21,23,25,35-37,47-48H,6-8,14-15,17-18,22,24,26,44-45H2,1H3,(H,49,53)(H,50,52)/t35-,36-,37-/m0/s1
InChIKeyBCRJPZCTIXLWTJ-FSEITFBQSA-N
XLogP5.54
TPSA171.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.43
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 129079274) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(-c3cccnc3)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 BCRJPZCTIXLWTJ-FSEITFBQSA-N. The full InChI is InChI=1S/C42H49ClN8O3S/c1-51-37(22-30-25-47-34-13-4-3-12-32(30)34)41(53)49-26-31-20-29(27-11-9-19-46-23-27)21-33(43)39(31)55-38-16-5-2-10-28(38)24-48-35(15-8-18-45)40(52)50-36(42(51)54)14-6-7-17-44/h2-5,9-13,16,19-21,23,25,35-37,47-48H,6-8,14-15,17-18,22,24,26,44-45H2,1H3,(H,49,53)(H,50,52)/t35-,36-,37-/m0/s1.
What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 781.43 g/mol, XLogP of 5.54, 10 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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-pyridin-3-yl-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 129079274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).