(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C34H34ClF3N4O8S — CID 69465296

IUPAC(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc([C@H](C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN4O6S.C2HF3O2/c1-19(2)44(41,42)28-7-5-4-6-24(28)30-25(32(39)40)13-15-36(30)31(38)29(21-9-11-26(33)27(17-21)43-3)37(34)23-10-8-22-18-35-14-12-20(22)16-23;3-2(4,5)1(6)7/h4-12,14,16-19,25,29-30H,13,15,34H2,1-3H3,(H,39,40);(H,6,7)/t25-,29+,30-;/m0./s1
InChIKeyJVDMZULRJVTEHO-NLYFHYMLSA-N
MW751.18 g/mol
LogP5.81
Rot. Bonds9

About (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69465296) has the molecular formula C34H34ClF3N4O8S and a molecular weight of 751.18 g/mol. Its IUPAC name is (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69465296
Molecular FormulaC34H34ClF3N4O8S
Molecular Weight751.18 g/mol
Exact Mass750.17
IUPAC Name(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc([C@H](C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33ClN4O6S.C2HF3O2/c1-19(2)44(41,42)28-7-5-4-6-24(28)30-25(32(39)40)13-15-36(30)31(38)29(21-9-11-26(33)27(17-21)43-3)37(34)23-10-8-22-18-35-14-12-20(22)16-23;3-2(4,5)1(6)7/h4-12,14,16-19,25,29-30H,13,15,34H2,1-3H3,(H,39,40);(H,6,7)/t25-,29+,30-;/m0./s1
InChIKeyJVDMZULRJVTEHO-NLYFHYMLSA-N
XLogP5.81
TPSA180.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.18
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69465296) is (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc([C@H](C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JVDMZULRJVTEHO-NLYFHYMLSA-N. The full InChI is InChI=1S/C32H33ClN4O6S.C2HF3O2/c1-19(2)44(41,42)28-7-5-4-6-24(28)30-25(32(39)40)13-15-36(30)31(38)29(21-9-11-26(33)27(17-21)43-3)37(34)23-10-8-22-18-35-14-12-20(22)16-23;3-2(4,5)1(6)7/h4-12,14,16-19,25,29-30H,13,15,34H2,1-3H3,(H,39,40);(H,6,7)/t25-,29+,30-;/m0./s1.
What are the key properties of (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 751.18 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69465296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).