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

C33H35ClF3N7O7 — CID 158676415

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-(oxan-3-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)NCC1CCCOC1
InChIInChI=1S/C33H35ClF3N7O7/c34-22-7-5-21(6-8-22)32(13-14-32)44-30-41-29(42-31(43-30)51-18-33(35,36)37)39-23-9-3-20(4-10-23)26(46)40-24(28(48)49)11-12-25(45)27(47)38-16-19-2-1-15-50-17-19/h3-10,19,24H,1-2,11-18H2,(H,38,47)(H,40,46)(H,48,49)(H2,39,41,42,43,44)/t19?,24-/m0/s1
InChIKeyIEOOWYLPKWZPEQ-WIIYFNMSSA-N
MW734.13 g/mol
LogP4.39
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-(oxan-3-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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid (PubChem CID 158676415) has the molecular formula C33H35ClF3N7O7 and a molecular weight of 734.13 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-(oxan-3-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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid
PubChem CID158676415
Molecular FormulaC33H35ClF3N7O7
Molecular Weight734.13 g/mol
Exact Mass733.22
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-(oxan-3-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)NCC1CCCOC1
InChIInChI=1S/C33H35ClF3N7O7/c34-22-7-5-21(6-8-22)32(13-14-32)44-30-41-29(42-31(43-30)51-18-33(35,36)37)39-23-9-3-20(4-10-23)26(46)40-24(28(48)49)11-12-25(45)27(47)38-16-19-2-1-15-50-17-19/h3-10,19,24H,1-2,11-18H2,(H,38,47)(H,40,46)(H,48,49)(H2,39,41,42,43,44)/t19?,24-/m0/s1
InChIKeyIEOOWYLPKWZPEQ-WIIYFNMSSA-N
XLogP4.39
TPSA193.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.13
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-(oxan-3-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-(oxan-3-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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid (CID 158676415) 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-(oxan-3-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-(oxan-3-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-(oxan-3-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)NCC1CCCOC1.
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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid?
The InChIKey is IEOOWYLPKWZPEQ-WIIYFNMSSA-N. The full InChI is InChI=1S/C33H35ClF3N7O7/c34-22-7-5-21(6-8-22)32(13-14-32)44-30-41-29(42-31(43-30)51-18-33(35,36)37)39-23-9-3-20(4-10-23)26(46)40-24(28(48)49)11-12-25(45)27(47)38-16-19-2-1-15-50-17-19/h3-10,19,24H,1-2,11-18H2,(H,38,47)(H,40,46)(H,48,49)(H2,39,41,42,43,44)/t19?,24-/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-(oxan-3-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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid has a molecular weight of 734.13 g/mol, XLogP of 4.39, 16 rotatable bonds, 5 hydrogen bond donors, and 11 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-(oxan-3-ylmethylamino)-5,6-dioxohexanoic acid is sourced from PubChem (CID 158676415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).