2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid

C37H37Cl2F3N4O9S2 — CID 159729110

IUPAC2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCC(=O)Nc1sc(Cl)cc1C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)C(C)N(C)CC(=O)O)s1
InChIInChI=1S/C19H21ClN2O4S.C18H16ClF3N2O5S/c1-4-14-9-15(17(25)12-5-7-13(20)8-6-12)19(27-14)21-18(26)11(2)22(3)10-16(23)24;1-17(2,16(27)28)23-8-13(25)24-15-11(7-12(19)30-15)14(26)9-3-5-10(6-4-9)29-18(20,21)22/h5-9,11H,4,10H2,1-3H3,(H,21,26)(H,23,24);3-7,23H,8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyNAZYGSVLDFTWQS-UHFFFAOYSA-N
MW873.76 g/mol
LogP7.46
Rot. Bonds16

About 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid

2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 159729110) has the molecular formula C37H37Cl2F3N4O9S2 and a molecular weight of 873.76 g/mol. Its IUPAC name is 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID159729110
Molecular FormulaC37H37Cl2F3N4O9S2
Molecular Weight873.76 g/mol
Exact Mass872.13
IUPAC Name2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCC(=O)Nc1sc(Cl)cc1C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)C(C)N(C)CC(=O)O)s1
InChIInChI=1S/C19H21ClN2O4S.C18H16ClF3N2O5S/c1-4-14-9-15(17(25)12-5-7-13(20)8-6-12)19(27-14)21-18(26)11(2)22(3)10-16(23)24;1-17(2,16(27)28)23-8-13(25)24-15-11(7-12(19)30-15)14(26)9-3-5-10(6-4-9)29-18(20,21)22/h5-9,11H,4,10H2,1-3H3,(H,21,26)(H,23,24);3-7,23H,8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyNAZYGSVLDFTWQS-UHFFFAOYSA-N
XLogP7.46
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.76
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid (CID 159729110) is 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid is CC(C)(NCC(=O)Nc1sc(Cl)cc1C(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)C(C)N(C)CC(=O)O)s1.
What is the InChIKey of 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is NAZYGSVLDFTWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S.C18H16ClF3N2O5S/c1-4-14-9-15(17(25)12-5-7-13(20)8-6-12)19(27-14)21-18(26)11(2)22(3)10-16(23)24;1-17(2,16(27)28)23-8-13(25)24-15-11(7-12(19)30-15)14(26)9-3-5-10(6-4-9)29-18(20,21)22/h5-9,11H,4,10H2,1-3H3,(H,21,26)(H,23,24);3-7,23H,8H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 873.76 g/mol, XLogP of 7.46, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 159729110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).