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

C35H39ClF3N7O6 — CID 158667154

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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid
SMILESCCC1CCC(NC(=O)C(=O)CC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC1
InChIInChI=1S/C35H39ClF3N7O6/c1-2-20-3-11-24(12-4-20)40-29(49)27(47)16-15-26(30(50)51)42-28(48)21-5-13-25(14-6-21)41-31-43-32(45-33(44-31)52-19-35(37,38)39)46-34(17-18-34)22-7-9-23(36)10-8-22/h5-10,13-14,20,24,26H,2-4,11-12,15-19H2,1H3,(H,40,49)(H,42,48)(H,50,51)(H2,41,43,44,45,46)/t20?,24?,26-/m0/s1
InChIKeyIDMQRFIYXVIBGE-WISNAQHKSA-N
MW746.19 g/mol
LogP5.93
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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid (PubChem CID 158667154) has the molecular formula C35H39ClF3N7O6 and a molecular weight of 746.19 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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid
PubChem CID158667154
Molecular FormulaC35H39ClF3N7O6
Molecular Weight746.19 g/mol
Exact Mass745.26
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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid
SMILESCCC1CCC(NC(=O)C(=O)CC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC1
InChIInChI=1S/C35H39ClF3N7O6/c1-2-20-3-11-24(12-4-20)40-29(49)27(47)16-15-26(30(50)51)42-28(48)21-5-13-25(14-6-21)41-31-43-32(45-33(44-31)52-19-35(37,38)39)46-34(17-18-34)22-7-9-23(36)10-8-22/h5-10,13-14,20,24,26H,2-4,11-12,15-19H2,1H3,(H,40,49)(H,42,48)(H,50,51)(H2,41,43,44,45,46)/t20?,24?,26-/m0/s1
InChIKeyIDMQRFIYXVIBGE-WISNAQHKSA-N
XLogP5.93
TPSA184.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.19
LogP ≤ 55.93
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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid (CID 158667154) 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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid is CCC1CCC(NC(=O)C(=O)CC[C@H](NC(=O)c2ccc(Nc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)C(=O)O)CC1.
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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid?
The InChIKey is IDMQRFIYXVIBGE-WISNAQHKSA-N. The full InChI is InChI=1S/C35H39ClF3N7O6/c1-2-20-3-11-24(12-4-20)40-29(49)27(47)16-15-26(30(50)51)42-28(48)21-5-13-25(14-6-21)41-31-43-32(45-33(44-31)52-19-35(37,38)39)46-34(17-18-34)22-7-9-23(36)10-8-22/h5-10,13-14,20,24,26H,2-4,11-12,15-19H2,1H3,(H,40,49)(H,42,48)(H,50,51)(H2,41,43,44,45,46)/t20?,24?,26-/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-[(4-ethylcyclohexyl)amino]-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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid has a molecular weight of 746.19 g/mol, XLogP of 5.93, 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-[(4-ethylcyclohexyl)amino]-5,6-dioxohexanoic acid is sourced from PubChem (CID 158667154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).