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

C39H40ClN5O5S — CID 155561453

IUPAC(3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-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](Cc3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C39H40ClN5O5S/c1-25-12-18-31(19-13-25)51(49,50)45-20-6-10-35(45)38-26(2)7-5-11-36(46)42-30(21-27-14-16-29(40)17-15-27)23-37(47)43-34(39(48)44-38)22-28-24-41-33-9-4-3-8-32(28)33/h3-10,12-20,24,26,30,34,38,41H,11,21-23H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b7-5+/t26-,30+,34-,38+/m0/s1
InChIKeyHEDUDLVUENLXOJ-FILZBBSUSA-N
MW726.30 g/mol
LogP5.77
Rot. Bonds7

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

(3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (PubChem CID 155561453) has the molecular formula C39H40ClN5O5S and a molecular weight of 726.30 g/mol. Its IUPAC name is (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
PubChem CID155561453
Molecular FormulaC39H40ClN5O5S
Molecular Weight726.30 g/mol
Exact Mass725.24
IUPAC Name(3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-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](Cc3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIInChI=1S/C39H40ClN5O5S/c1-25-12-18-31(19-13-25)51(49,50)45-20-6-10-35(45)38-26(2)7-5-11-36(46)42-30(21-27-14-16-29(40)17-15-27)23-37(47)43-34(39(48)44-38)22-28-24-41-33-9-4-3-8-32(28)33/h3-10,12-20,24,26,30,34,38,41H,11,21-23H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b7-5+/t26-,30+,34-,38+/m0/s1
InChIKeyHEDUDLVUENLXOJ-FILZBBSUSA-N
XLogP5.77
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.30
LogP ≤ 55.77
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)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-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)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The IUPAC name of (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (CID 155561453) is (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.
What is the SMILES notation for (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The canonical SMILES for (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-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](Cc3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1.
What is the InChIKey of (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
The InChIKey is HEDUDLVUENLXOJ-FILZBBSUSA-N. The full InChI is InChI=1S/C39H40ClN5O5S/c1-25-12-18-31(19-13-25)51(49,50)45-20-6-10-35(45)38-26(2)7-5-11-36(46)42-30(21-27-14-16-29(40)17-15-27)23-37(47)43-34(39(48)44-38)22-28-24-41-33-9-4-3-8-32(28)33/h3-10,12-20,24,26,30,34,38,41H,11,21-23H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/b7-5+/t26-,30+,34-,38+/m0/s1.
What are the key properties of (3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?
(3S,7R,11E,13S,14R)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 726.30 g/mol, XLogP of 5.77, 7 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)-7-[(4-chlorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-13-methyl-14-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 155561453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).