2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid

C30H34F3N5O4 — CID 167133197

IUPAC2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CC/N=C/c2ccccc2N)ccc1C(=O)Nc1cc(CC(=O)O)c(N2CC[C@@H](O)C2)cc1C(F)(F)F
InChIInChI=1S/C30H34F3N5O4/c1-18(2)38-21(9-11-35-16-19-5-3-4-6-24(19)34)7-8-26(38)29(42)36-25-13-20(14-28(40)41)27(15-23(25)30(31,32)33)37-12-10-22(39)17-37/h3-8,13,15-16,18,22,39H,9-12,14,17,34H2,1-2H3,(H,36,42)(H,40,41)/b35-16+/t22-/m1/s1
InChIKeyBUVREJZTRDLFNG-JDHZLKKNSA-N
MW585.63 g/mol
LogP4.78
Rot. Bonds10

About 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid

2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 167133197) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID167133197
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Name2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CC/N=C/c2ccccc2N)ccc1C(=O)Nc1cc(CC(=O)O)c(N2CC[C@@H](O)C2)cc1C(F)(F)F
InChIInChI=1S/C30H34F3N5O4/c1-18(2)38-21(9-11-35-16-19-5-3-4-6-24(19)34)7-8-26(38)29(42)36-25-13-20(14-28(40)41)27(15-23(25)30(31,32)33)37-12-10-22(39)17-37/h3-8,13,15-16,18,22,39H,9-12,14,17,34H2,1-2H3,(H,36,42)(H,40,41)/b35-16+/t22-/m1/s1
InChIKeyBUVREJZTRDLFNG-JDHZLKKNSA-N
XLogP4.78
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid (CID 167133197) is 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)n1c(CC/N=C/c2ccccc2N)ccc1C(=O)Nc1cc(CC(=O)O)c(N2CC[C@@H](O)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BUVREJZTRDLFNG-JDHZLKKNSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-18(2)38-21(9-11-35-16-19-5-3-4-6-24(19)34)7-8-26(38)29(42)36-25-13-20(14-28(40)41)27(15-23(25)30(31,32)33)37-12-10-22(39)17-37/h3-8,13,15-16,18,22,39H,9-12,14,17,34H2,1-2H3,(H,36,42)(H,40,41)/b35-16+/t22-/m1/s1.
What are the key properties of 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid?
2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 585.63 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[2-[(2-aminophenyl)methylideneamino]ethyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 167133197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).