(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]-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

C42H47ClF3N9O3S — CID 129099045

IUPAC(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]-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(-c3ccnc(C(F)(F)F)c3)ncc(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H47ClF3N9O3S/c1-55-34(19-27-22-50-31-11-4-3-10-28(27)31)40(57)53-23-29-30(43)24-52-37(25-15-18-49-36(20-25)42(44,45)46)38(29)59-35-14-5-2-9-26(35)21-51-32(13-8-17-48)39(56)54-33(41(55)58)12-6-7-16-47/h2-5,9-11,14-15,18,20,22,24,32-34,50-51H,6-8,12-13,16-17,19,21,23,47-48H2,1H3,(H,53,57)(H,54,56)/t32-,33-,34-/m0/s1
InChIKeyNKWDPNWCNPNRID-AFEGWXKPSA-N
MW850.41 g/mol
LogP5.96
Rot. Bonds10

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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 129099045) has the molecular formula C42H47ClF3N9O3S and a molecular weight of 850.41 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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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 CID129099045
Molecular FormulaC42H47ClF3N9O3S
Molecular Weight850.41 g/mol
Exact Mass849.32
IUPAC Name(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]-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(-c3ccnc(C(F)(F)F)c3)ncc(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C42H47ClF3N9O3S/c1-55-34(19-27-22-50-31-11-4-3-10-28(27)31)40(57)53-23-29-30(43)24-52-37(25-15-18-49-36(20-25)42(44,45)46)38(29)59-35-14-5-2-9-26(35)21-51-32(13-8-17-48)39(56)54-33(41(55)58)12-6-7-16-47/h2-5,9-11,14-15,18,20,22,24,32-34,50-51H,6-8,12-13,16-17,19,21,23,47-48H2,1H3,(H,53,57)(H,54,56)/t32-,33-,34-/m0/s1
InChIKeyNKWDPNWCNPNRID-AFEGWXKPSA-N
XLogP5.96
TPSA184.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.41
LogP ≤ 55.96
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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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 129099045) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-7-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-4-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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(-c3ccnc(C(F)(F)F)c3)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-[2-(trifluoromethyl)-4-pyridinyl]-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 NKWDPNWCNPNRID-AFEGWXKPSA-N. The full InChI is InChI=1S/C42H47ClF3N9O3S/c1-55-34(19-27-22-50-31-11-4-3-10-28(27)31)40(57)53-23-29-30(43)24-52-37(25-15-18-49-36(20-25)42(44,45)46)38(29)59-35-14-5-2-9-26(35)21-51-32(13-8-17-48)39(56)54-33(41(55)58)12-6-7-16-47/h2-5,9-11,14-15,18,20,22,24,32-34,50-51H,6-8,12-13,16-17,19,21,23,47-48H2,1H3,(H,53,57)(H,54,56)/t32-,33-,34-/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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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 850.41 g/mol, XLogP of 5.96, 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-[2-(trifluoromethyl)-4-pyridinyl]-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 129099045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).