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

C34H37ClF3N7O7 — CID 161180958

IUPAC(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid
SMILESO=C(CCC1CCCOC1)C(=O)NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C34H37ClF3N7O7/c35-23-8-6-22(7-9-23)33(14-15-33)45-31-42-30(43-32(44-31)52-19-34(36,37)38)40-24-10-4-21(5-11-24)27(47)41-25(29(49)50)13-16-39-28(48)26(46)12-3-20-2-1-17-51-18-20/h4-11,20,25H,1-3,12-19H2,(H,39,48)(H,41,47)(H,49,50)(H2,40,42,43,44,45)/t20?,25-/m0/s1
InChIKeyUSLGMPPJMCLICI-KUXBLMNESA-N
MW748.16 g/mol
LogP4.78
Rot. Bonds17

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

(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid (PubChem CID 161180958) has the molecular formula C34H37ClF3N7O7 and a molecular weight of 748.16 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid
PubChem CID161180958
Molecular FormulaC34H37ClF3N7O7
Molecular Weight748.16 g/mol
Exact Mass747.24
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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid
SMILESO=C(CCC1CCCOC1)C(=O)NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C34H37ClF3N7O7/c35-23-8-6-22(7-9-23)33(14-15-33)45-31-42-30(43-32(44-31)52-19-34(36,37)38)40-24-10-4-21(5-11-24)27(47)41-25(29(49)50)13-16-39-28(48)26(46)12-3-20-2-1-17-51-18-20/h4-11,20,25H,1-3,12-19H2,(H,39,48)(H,41,47)(H,49,50)(H2,40,42,43,44,45)/t20?,25-/m0/s1
InChIKeyUSLGMPPJMCLICI-KUXBLMNESA-N
XLogP4.78
TPSA193.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.16
LogP ≤ 54.78
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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid (CID 161180958) is (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid is O=C(CCC1CCCOC1)C(=O)NCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O.
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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid?
The InChIKey is USLGMPPJMCLICI-KUXBLMNESA-N. The full InChI is InChI=1S/C34H37ClF3N7O7/c35-23-8-6-22(7-9-23)33(14-15-33)45-31-42-30(43-32(44-31)52-19-34(36,37)38)40-24-10-4-21(5-11-24)27(47)41-25(29(49)50)13-16-39-28(48)26(46)12-3-20-2-1-17-51-18-20/h4-11,20,25H,1-3,12-19H2,(H,39,48)(H,41,47)(H,49,50)(H2,40,42,43,44,45)/t20?,25-/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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid?
(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid has a molecular weight of 748.16 g/mol, XLogP of 4.78, 17 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]-4-[[4-(oxan-3-yl)-2-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 161180958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).