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

C40H43N5O5S — CID 155528025

IUPAC(3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-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](CCc3ccccc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C40H43N5O5S/c1-27-17-21-32(22-18-27)51(49,50)45-23-9-15-36(45)39-28(2)10-8-16-37(46)42-31(20-19-29-11-4-3-5-12-29)25-38(47)43-35(40(48)44-39)24-30-26-41-34-14-7-6-13-33(30)34/h3-15,17-18,21-23,26,28,31,35,39,41H,16,19-20,24-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b10-8+/t28-,31+,35-,39+/m0/s1
InChIKeyBBQSKYHKLFYCEI-UYHQWFBKSA-N
MW705.88 g/mol
LogP5.50
Rot. Bonds8

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

(3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (PubChem CID 155528025) has the molecular formula C40H43N5O5S and a molecular weight of 705.88 g/mol. Its IUPAC name is (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
PubChem CID155528025
Molecular FormulaC40H43N5O5S
Molecular Weight705.88 g/mol
Exact Mass705.30
IUPAC Name(3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-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](CCc3ccccc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C40H43N5O5S/c1-27-17-21-32(22-18-27)51(49,50)45-23-9-15-36(45)39-28(2)10-8-16-37(46)42-31(20-19-29-11-4-3-5-12-29)25-38(47)43-35(40(48)44-39)24-30-26-41-34-14-7-6-13-33(30)34/h3-15,17-18,21-23,26,28,31,35,39,41H,16,19-20,24-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b10-8+/t28-,31+,35-,39+/m0/s1
InChIKeyBBQSKYHKLFYCEI-UYHQWFBKSA-N
XLogP5.50
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-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,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The IUPAC name of (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (CID 155528025) is (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.
What is the SMILES notation for (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The canonical SMILES for (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-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](CCc3ccccc3)NC(=O)C/C=C/[C@@H]2C)cc1.
What is the InChIKey of (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The InChIKey is BBQSKYHKLFYCEI-UYHQWFBKSA-N. The full InChI is InChI=1S/C40H43N5O5S/c1-27-17-21-32(22-18-27)51(49,50)45-23-9-15-36(45)39-28(2)10-8-16-37(46)42-31(20-19-29-11-4-3-5-12-29)25-38(47)43-35(40(48)44-39)24-30-26-41-34-14-7-6-13-33(30)34/h3-15,17-18,21-23,26,28,31,35,39,41H,16,19-20,24-25H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b10-8+/t28-,31+,35-,39+/m0/s1.
What are the key properties of (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
(3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 705.88 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,11E,13S,14R)-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-7-(2-phenylethyl)-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 155528025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).