(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid

C33H32ClF4N5O9S — CID 69109830

IUPAC(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H](CC(=O)O)NC(=O)[C@@H](c2cc(Cl)ccc2F)N(N)c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31ClFN5O7S.C2HF3O2/c1-17(2)46(43,44)27-9-6-21(36-31(42)45-3)14-24(27)26(15-28(39)40)37-30(41)29(23-13-20(32)5-8-25(23)33)38(34)22-7-4-19-16-35-11-10-18(19)12-22;3-2(4,5)1(6)7/h4-14,16-17,26,29H,15,34H2,1-3H3,(H,36,42)(H,37,41)(H,39,40);(H,6,7)/t26-,29-;/m1./s1
InChIKeySPMHSIOFKYKPJH-OVWBULDYSA-N
MW786.16 g/mol
LogP5.77
Rot. Bonds11

About (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69109830) has the molecular formula C33H32ClF4N5O9S and a molecular weight of 786.16 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69109830
Molecular FormulaC33H32ClF4N5O9S
Molecular Weight786.16 g/mol
Exact Mass785.15
IUPAC Name(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H](CC(=O)O)NC(=O)[C@@H](c2cc(Cl)ccc2F)N(N)c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31ClFN5O7S.C2HF3O2/c1-17(2)46(43,44)27-9-6-21(36-31(42)45-3)14-24(27)26(15-28(39)40)37-30(41)29(23-13-20(32)5-8-25(23)33)38(34)22-7-4-19-16-35-11-10-18(19)12-22;3-2(4,5)1(6)7/h4-14,16-17,26,29H,15,34H2,1-3H3,(H,36,42)(H,37,41)(H,39,40);(H,6,7)/t26-,29-;/m1./s1
InChIKeySPMHSIOFKYKPJH-OVWBULDYSA-N
XLogP5.77
TPSA218.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.16
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate
CID 69109458
(3R)-3-[[2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69109274
3-(3-acetamidophenyl)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69109286
2-(5-acetamido-2-propan-2-ylsulfonylphenyl)-1-[(2S)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 69471160
(3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid
CID 58789166
N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 69108877
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
(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
3-amino-2-(2,4-dichlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031535
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid
CID 69109603
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 69109830) is (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H](CC(=O)O)NC(=O)[C@@H](c2cc(Cl)ccc2F)N(N)c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SPMHSIOFKYKPJH-OVWBULDYSA-N. The full InChI is InChI=1S/C31H31ClFN5O7S.C2HF3O2/c1-17(2)46(43,44)27-9-6-21(36-31(42)45-3)14-24(27)26(15-28(39)40)37-30(41)29(23-13-20(32)5-8-25(23)33)38(34)22-7-4-19-16-35-11-10-18(19)12-22;3-2(4,5)1(6)7/h4-14,16-17,26,29H,15,34H2,1-3H3,(H,36,42)(H,37,41)(H,39,40);(H,6,7)/t26-,29-;/m1./s1.
What are the key properties of (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 786.16 g/mol, XLogP of 5.77, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-chloro-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69109830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).