2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C40H46F3N5O10S — CID 69468286

IUPAC2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2cc(NC(C)=O)ccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C38H45N5O8S.C2HF3O2/c1-7-50-33-19-26(9-12-32(33)51-22(2)3)35(43(39)29-11-8-27-21-40-16-14-25(27)18-29)37(45)42-17-15-30(38(46)47)36(42)31-20-28(41-24(6)44)10-13-34(31)52(48,49)23(4)5;3-2(4,5)1(6)7/h8-14,16,18-23,30,35-36H,7,15,17,39H2,1-6H3,(H,41,44)(H,46,47);(H,6,7)
InChIKeyINALKDNJUQCVPO-UHFFFAOYSA-N
MW845.89 g/mol
LogP6.29
Rot. Bonds13

About 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69468286) has the molecular formula C40H46F3N5O10S and a molecular weight of 845.89 g/mol. Its IUPAC name is 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69468286
Molecular FormulaC40H46F3N5O10S
Molecular Weight845.89 g/mol
Exact Mass845.29
IUPAC Name2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2cc(NC(C)=O)ccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C38H45N5O8S.C2HF3O2/c1-7-50-33-19-26(9-12-32(33)51-22(2)3)35(43(39)29-11-8-27-21-40-16-14-25(27)18-29)37(45)42-17-15-30(38(46)47)36(42)31-20-28(41-24(6)44)10-13-34(31)52(48,49)23(4)5;3-2(4,5)1(6)7/h8-14,16,18-23,30,35-36H,7,15,17,39H2,1-6H3,(H,41,44)(H,46,47);(H,6,7)
InChIKeyINALKDNJUQCVPO-UHFFFAOYSA-N
XLogP6.29
TPSA218.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.89
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69468286) is 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2cc(NC(C)=O)ccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is INALKDNJUQCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O8S.C2HF3O2/c1-7-50-33-19-26(9-12-32(33)51-22(2)3)35(43(39)29-11-8-27-21-40-16-14-25(27)18-29)37(45)42-17-15-30(38(46)47)36(42)31-20-28(41-24(6)44)10-13-34(31)52(48,49)23(4)5;3-2(4,5)1(6)7/h8-14,16,18-23,30,35-36H,7,15,17,39H2,1-6H3,(H,41,44)(H,46,47);(H,6,7).
What are the key properties of 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 845.89 g/mol, XLogP of 6.29, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69468286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).