1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C33H35ClN4O6S — CID 69466925

IUPAC1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl
InChIInChI=1S/C33H35ClN4O6S/c1-4-44-28-18-22(10-12-27(28)34)30(38(35)24-11-9-23-19-36-15-13-21(23)17-24)32(39)37-16-14-26(33(40)41)31(37)25-7-5-6-8-29(25)45(42,43)20(2)3/h5-13,15,17-20,26,30-31H,4,14,16,35H2,1-3H3,(H,40,41)
InChIKeyUGKVQRGMRYMSAX-UHFFFAOYSA-N
MW651.19 g/mol
LogP5.56
Rot. Bonds10

About 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69466925) has the molecular formula C33H35ClN4O6S and a molecular weight of 651.19 g/mol. Its IUPAC name is 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID69466925
Molecular FormulaC33H35ClN4O6S
Molecular Weight651.19 g/mol
Exact Mass650.20
IUPAC Name1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl
InChIInChI=1S/C33H35ClN4O6S/c1-4-44-28-18-22(10-12-27(28)34)30(38(35)24-11-9-23-19-36-15-13-21(23)17-24)32(39)37-16-14-26(33(40)41)31(37)25-7-5-6-8-29(25)45(42,43)20(2)3/h5-13,15,17-20,26,30-31H,4,14,16,35H2,1-3H3,(H,40,41)
InChIKeyUGKVQRGMRYMSAX-UHFFFAOYSA-N
XLogP5.56
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 69466925) is 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl.
What is the InChIKey of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UGKVQRGMRYMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O6S/c1-4-44-28-18-22(10-12-27(28)34)30(38(35)24-11-9-23-19-36-15-13-21(23)17-24)32(39)37-16-14-26(33(40)41)31(37)25-7-5-6-8-29(25)45(42,43)20(2)3/h5-13,15,17-20,26,30-31H,4,14,16,35H2,1-3H3,(H,40,41).
What are the key properties of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 651.19 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-ethoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69466925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).