(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid

C37H35ClF3N7O6 — CID 158489452

IUPAC(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid
SMILESO=C(CC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)NCC1CCc2ccccc21
InChIInChI=1S/C37H35ClF3N7O6/c38-25-11-9-24(10-12-25)36(17-18-36)48-34-45-33(46-35(47-34)54-20-37(39,40)41)43-26-13-7-22(8-14-26)30(50)44-28(32(52)53)15-16-29(49)31(51)42-19-23-6-5-21-3-1-2-4-27(21)23/h1-4,7-14,23,28H,5-6,15-20H2,(H,42,51)(H,44,50)(H,52,53)(H2,43,45,46,47,48)/t23?,28-/m0/s1
InChIKeyHINBDAGPOQSIPP-WOKNPCPGSA-N
MW766.18 g/mol
LogP5.69
Rot. Bonds16

About (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid (PubChem CID 158489452) has the molecular formula C37H35ClF3N7O6 and a molecular weight of 766.18 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid
PubChem CID158489452
Molecular FormulaC37H35ClF3N7O6
Molecular Weight766.18 g/mol
Exact Mass765.23
IUPAC Name(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid
SMILESO=C(CC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)NCC1CCc2ccccc21
InChIInChI=1S/C37H35ClF3N7O6/c38-25-11-9-24(10-12-25)36(17-18-36)48-34-45-33(46-35(47-34)54-20-37(39,40)41)43-26-13-7-22(8-14-26)30(50)44-28(32(52)53)15-16-29(49)31(51)42-19-23-6-5-21-3-1-2-4-27(21)23/h1-4,7-14,23,28H,5-6,15-20H2,(H,42,51)(H,44,50)(H,52,53)(H2,43,45,46,47,48)/t23?,28-/m0/s1
InChIKeyHINBDAGPOQSIPP-WOKNPCPGSA-N
XLogP5.69
TPSA184.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.18
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid (CID 158489452) is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid is O=C(CC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O)C(=O)NCC1CCc2ccccc21.
What is the InChIKey of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid?
The InChIKey is HINBDAGPOQSIPP-WOKNPCPGSA-N. The full InChI is InChI=1S/C37H35ClF3N7O6/c38-25-11-9-24(10-12-25)36(17-18-36)48-34-45-33(46-35(47-34)54-20-37(39,40)41)43-26-13-7-22(8-14-26)30(50)44-28(32(52)53)15-16-29(49)31(51)42-19-23-6-5-21-3-1-2-4-27(21)23/h1-4,7-14,23,28H,5-6,15-20H2,(H,42,51)(H,44,50)(H,52,53)(H2,43,45,46,47,48)/t23?,28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid?
(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid has a molecular weight of 766.18 g/mol, XLogP of 5.69, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-(2,3-dihydro-1H-inden-1-ylmethylamino)-5,6-dioxohexanoic acid is sourced from PubChem (CID 158489452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).