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

C41H48ClN9O3S — CID 129096784

IUPAC(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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(-c3cccnc3)ncc(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C41H48ClN9O3S/c1-51-35(20-28-23-46-32-13-4-3-12-29(28)32)40(53)49-24-30-31(42)25-48-37(27-11-9-19-45-21-27)38(30)55-36-16-5-2-10-26(36)22-47-33(15-8-18-44)39(52)50-34(41(51)54)14-6-7-17-43/h2-5,9-13,16,19,21,23,25,33-35,46-47H,6-8,14-15,17-18,20,22,24,43-44H2,1H3,(H,49,53)(H,50,52)/t33-,34-,35-/m0/s1
InChIKeySJNSXXZVRCVZJQ-IMKBVMFZSA-N
MW782.42 g/mol
LogP4.94
Rot. Bonds10

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (PubChem CID 129096784) has the molecular formula C41H48ClN9O3S and a molecular weight of 782.42 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
PubChem CID129096784
Molecular FormulaC41H48ClN9O3S
Molecular Weight782.42 g/mol
Exact Mass781.33
IUPAC Name(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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(-c3cccnc3)ncc(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C41H48ClN9O3S/c1-51-35(20-28-23-46-32-13-4-3-12-29(28)32)40(53)49-24-30-31(42)25-48-37(27-11-9-19-45-21-27)38(30)55-36-16-5-2-10-26(36)22-47-33(15-8-18-44)39(52)50-34(41(51)54)14-6-7-17-43/h2-5,9-13,16,19,21,23,25,33-35,46-47H,6-8,14-15,17-18,20,22,24,43-44H2,1H3,(H,49,53)(H,50,52)/t33-,34-,35-/m0/s1
InChIKeySJNSXXZVRCVZJQ-IMKBVMFZSA-N
XLogP4.94
TPSA184.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.42
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (CID 129096784) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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(-c3cccnc3)ncc(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?
The InChIKey is SJNSXXZVRCVZJQ-IMKBVMFZSA-N. The full InChI is InChI=1S/C41H48ClN9O3S/c1-51-35(20-28-23-46-32-13-4-3-12-29(28)32)40(53)49-24-30-31(42)25-48-37(27-11-9-19-45-21-27)38(30)55-36-16-5-2-10-26(36)22-47-33(15-8-18-44)39(52)50-34(41(51)54)14-6-7-17-43/h2-5,9-13,16,19,21,23,25,33-35,46-47H,6-8,14-15,17-18,20,22,24,43-44H2,1H3,(H,49,53)(H,50,52)/t33-,34-,35-/m0/s1.
What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[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)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione has a molecular weight of 782.42 g/mol, XLogP of 4.94, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-pyridin-3-yl-2-thia-5,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129096784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).