(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H42F3N5O5 — CID 162559751

IUPAC(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNCCO)NC1=O
InChIInChI=1S/C31H42F3N5O5/c1-20(2)27-30(43)38-25(19-35-13-15-40)28(41)37-12-6-9-22-8-3-4-11-26(22)44-16-14-36-24(29(42)39-27)18-21-7-5-10-23(17-21)31(32,33)34/h3-5,7-8,10-11,17,20,24-25,27,35-36,40H,6,9,12-16,18-19H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)/t24-,25+,27-/m1/s1
InChIKeyGCJRYVAHGMERLT-CMTIAEDTSA-N
MW621.70 g/mol
LogP1.55
Rot. Bonds7

About (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 162559751) has the molecular formula C31H42F3N5O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID162559751
Molecular FormulaC31H42F3N5O5
Molecular Weight621.70 g/mol
Exact Mass621.31
IUPAC Name(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNCCO)NC1=O
InChIInChI=1S/C31H42F3N5O5/c1-20(2)27-30(43)38-25(19-35-13-15-40)28(41)37-12-6-9-22-8-3-4-11-26(22)44-16-14-36-24(29(42)39-27)18-21-7-5-10-23(17-21)31(32,33)34/h3-5,7-8,10-11,17,20,24-25,27,35-36,40H,6,9,12-16,18-19H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)/t24-,25+,27-/m1/s1
InChIKeyGCJRYVAHGMERLT-CMTIAEDTSA-N
XLogP1.55
TPSA140.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Related Compounds

(6R,9R,12S)-12-ethyl-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277980
(6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277924
(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277947
(6R,9R,12S)-6-(1-benzothiophen-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-[(3-methylphenyl)methyl]-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-6-(naphthalen-1-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 159587061
(6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-methylphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899280
2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 11181210
2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 89080324
(6R,9R,12S)-6-[(4-fluorophenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11421532
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 135291085
(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70899297
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277940
(6R,9R,12S)-6-[(4-chloro-3-iodophenyl)methyl]-12-(cyclopropylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596102

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 162559751) is (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNCCO)NC1=O.
What is the InChIKey of (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is GCJRYVAHGMERLT-CMTIAEDTSA-N. The full InChI is InChI=1S/C31H42F3N5O5/c1-20(2)27-30(43)38-25(19-35-13-15-40)28(41)37-12-6-9-22-8-3-4-11-26(22)44-16-14-36-24(29(42)39-27)18-21-7-5-10-23(17-21)31(32,33)34/h3-5,7-8,10-11,17,20,24-25,27,35-36,40H,6,9,12-16,18-19H2,1-2H3,(H,37,41)(H,38,43)(H,39,42)/t24-,25+,27-/m1/s1.
What are the key properties of (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 621.70 g/mol, XLogP of 1.55, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-[(2-hydroxyethylamino)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 162559751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).