(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

C39H38F3N5O5S — CID 155536398

IUPAC(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
SMILESCc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C39H38F3N5O5S/c1-24-12-18-29(19-13-24)53(51,52)47-20-6-10-34(47)37-25(2)7-5-11-35(48)44-32(26-14-16-28(17-15-26)39(40,41)42)22-36(49)45-33(38(50)46-37)21-27-23-43-31-9-4-3-8-30(27)31/h3-10,12-20,23,25,32-33,37,43H,11,21-22H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)/b7-5+/t25-,32-,33-,37+/m0/s1
InChIKeyOZIGOCVMZWJDGL-QOBKHWAHSA-N
MW745.82 g/mol
LogP6.26
Rot. Bonds6

About (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (PubChem CID 155536398) has the molecular formula C39H38F3N5O5S and a molecular weight of 745.82 g/mol. Its IUPAC name is (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
PubChem CID155536398
Molecular FormulaC39H38F3N5O5S
Molecular Weight745.82 g/mol
Exact Mass745.25
IUPAC Name(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
SMILESCc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C39H38F3N5O5S/c1-24-12-18-29(19-13-24)53(51,52)47-20-6-10-34(47)37-25(2)7-5-11-35(48)44-32(26-14-16-28(17-15-26)39(40,41)42)22-36(49)45-33(38(50)46-37)21-27-23-43-31-9-4-3-8-30(27)31/h3-10,12-20,23,25,32-33,37,43H,11,21-22H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)/b7-5+/t25-,32-,33-,37+/m0/s1
InChIKeyOZIGOCVMZWJDGL-QOBKHWAHSA-N
XLogP6.26
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The IUPAC name of (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (CID 155536398) is (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.
What is the SMILES notation for (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The canonical SMILES for (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)NC(=O)C/C=C/[C@@H]2C)cc1.
What is the InChIKey of (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The InChIKey is OZIGOCVMZWJDGL-QOBKHWAHSA-N. The full InChI is InChI=1S/C39H38F3N5O5S/c1-24-12-18-29(19-13-24)53(51,52)47-20-6-10-34(47)37-25(2)7-5-11-35(48)44-32(26-14-16-28(17-15-26)39(40,41)42)22-36(49)45-33(38(50)46-37)21-27-23-43-31-9-4-3-8-30(27)31/h3-10,12-20,23,25,32-33,37,43H,11,21-22H2,1-2H3,(H,44,48)(H,45,49)(H,46,50)/b7-5+/t25-,32-,33-,37+/m0/s1.
What are the key properties of (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
(3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 745.82 g/mol, XLogP of 6.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-[4-(trifluoromethyl)phenyl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 155536398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).