(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid

C39H43F3N6O7 — CID 11285715

IUPAC(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H42N6O5.C2HF3O2/c44-34-22-33(43-15-17-48-18-16-43)37(47)39-24-28(19-25-9-3-1-4-10-25)40-35(45)31(20-26-11-5-2-6-12-26)42-36(46)32(41-34)21-27-23-38-30-14-8-7-13-29(27)30;3-2(4,5)1(6)7/h1-14,23,28,31-33,38H,15-22,24H2,(H,39,47)(H,40,45)(H,41,44)(H,42,46);(H,6,7)/t28-,31+,32+,33+;/m1./s1
InChIKeyRFCXCCRKPJOMHM-CECPDDDDSA-N
MW764.80 g/mol
LogP2.50
Rot. Bonds7

About (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid

(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid (PubChem CID 11285715) has the molecular formula C39H43F3N6O7 and a molecular weight of 764.80 g/mol. Its IUPAC name is (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
PubChem CID11285715
Molecular FormulaC39H43F3N6O7
Molecular Weight764.80 g/mol
Exact Mass764.31
IUPAC Name(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H42N6O5.C2HF3O2/c44-34-22-33(43-15-17-48-18-16-43)37(47)39-24-28(19-25-9-3-1-4-10-25)40-35(45)31(20-26-11-5-2-6-12-26)42-36(46)32(41-34)21-27-23-38-30-14-8-7-13-29(27)30;3-2(4,5)1(6)7/h1-14,23,28,31-33,38H,15-22,24H2,(H,39,47)(H,40,45)(H,41,44)(H,42,46);(H,6,7)/t28-,31+,32+,33+;/m1./s1
InChIKeyRFCXCCRKPJOMHM-CECPDDDDSA-N
XLogP2.50
TPSA181.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid (CID 11285715) is (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?
The InChIKey is RFCXCCRKPJOMHM-CECPDDDDSA-N. The full InChI is InChI=1S/C37H42N6O5.C2HF3O2/c44-34-22-33(43-15-17-48-18-16-43)37(47)39-24-28(19-25-9-3-1-4-10-25)40-35(45)31(20-26-11-5-2-6-12-26)42-36(46)32(41-34)21-27-23-38-30-14-8-7-13-29(27)30;3-2(4,5)1(6)7/h1-14,23,28,31-33,38H,15-22,24H2,(H,39,47)(H,40,45)(H,41,44)(H,42,46);(H,6,7)/t28-,31+,32+,33+;/m1./s1.
What are the key properties of (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid?
(2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid has a molecular weight of 764.80 g/mol, XLogP of 2.50, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,12S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11285715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).