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

C34H37ClF3N7O7 — CID 147148886

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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid
SMILESO=C(CC1CCCC(O)C1)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/c35-22-8-6-21(7-9-22)33(13-14-33)45-31-42-30(43-32(44-31)52-18-34(36,37)38)40-23-10-4-20(5-11-23)27(48)41-25(29(50)51)12-15-39-28(49)26(47)17-19-2-1-3-24(46)16-19/h4-11,19,24-25,46H,1-3,12-18H2,(H,39,49)(H,41,48)(H,50,51)(H2,40,42,43,44,45)/t19?,24?,25-/m0/s1
InChIKeyBTPJYBVYNWWRIW-GATLKJJBSA-N
MW748.16 g/mol
LogP4.51
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]-4-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid (PubChem CID 147148886) 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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid
PubChem CID147148886
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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid
SMILESO=C(CC1CCCC(O)C1)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/c35-22-8-6-21(7-9-22)33(13-14-33)45-31-42-30(43-32(44-31)52-18-34(36,37)38)40-23-10-4-20(5-11-23)27(48)41-25(29(50)51)12-15-39-28(49)26(47)17-19-2-1-3-24(46)16-19/h4-11,19,24-25,46H,1-3,12-18H2,(H,39,49)(H,41,48)(H,50,51)(H2,40,42,43,44,45)/t19?,24?,25-/m0/s1
InChIKeyBTPJYBVYNWWRIW-GATLKJJBSA-N
XLogP4.51
TPSA204.76 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.16
LogP ≤ 54.51
H-Bond Donors ≤ 56
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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid (CID 147148886) 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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid is O=C(CC1CCCC(O)C1)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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid?
The InChIKey is BTPJYBVYNWWRIW-GATLKJJBSA-N. The full InChI is InChI=1S/C34H37ClF3N7O7/c35-22-8-6-21(7-9-22)33(13-14-33)45-31-42-30(43-32(44-31)52-18-34(36,37)38)40-23-10-4-20(5-11-23)27(48)41-25(29(50)51)12-15-39-28(49)26(47)17-19-2-1-3-24(46)16-19/h4-11,19,24-25,46H,1-3,12-18H2,(H,39,49)(H,41,48)(H,50,51)(H2,40,42,43,44,45)/t19?,24?,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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid has a molecular weight of 748.16 g/mol, XLogP of 4.51, 16 rotatable bonds, 6 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-[[3-(3-hydroxycyclohexyl)-2-oxopropanoyl]amino]butanoic acid is sourced from PubChem (CID 147148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).