methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate

C34H38FN5O6S — CID 69109458

IUPACmethyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate
SMILESCCOc1ccc(F)c([C@H](C(=O)NC(CC(=O)OC)c2cc(NC(=O)OC)ccc2SC(C)C)N(N)c2ccc3cnccc3c2)c1
InChIInChI=1S/C34H38FN5O6S/c1-6-46-25-10-11-28(35)26(17-25)32(40(36)24-9-7-22-19-37-14-13-21(22)15-24)33(42)39-29(18-31(41)44-4)27-16-23(38-34(43)45-5)8-12-30(27)47-20(2)3/h7-17,19-20,29,32H,6,18,36H2,1-5H3,(H,38,43)(H,39,42)/t29?,32-/m1/s1
InChIKeyCINGJSZHQJHJSH-CUPMVOCTSA-N
MW663.77 g/mol
LogP6.29
Rot. Bonds13

About methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate

methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate (PubChem CID 69109458) has the molecular formula C34H38FN5O6S and a molecular weight of 663.77 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate
PubChem CID69109458
Molecular FormulaC34H38FN5O6S
Molecular Weight663.77 g/mol
Exact Mass663.25
IUPAC Namemethyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate
SMILESCCOc1ccc(F)c([C@H](C(=O)NC(CC(=O)OC)c2cc(NC(=O)OC)ccc2SC(C)C)N(N)c2ccc3cnccc3c2)c1
InChIInChI=1S/C34H38FN5O6S/c1-6-46-25-10-11-28(35)26(17-25)32(40(36)24-9-7-22-19-37-14-13-21(22)15-24)33(42)39-29(18-31(41)44-4)27-16-23(38-34(43)45-5)8-12-30(27)47-20(2)3/h7-17,19-20,29,32H,6,18,36H2,1-5H3,(H,38,43)(H,39,42)/t29?,32-/m1/s1
InChIKeyCINGJSZHQJHJSH-CUPMVOCTSA-N
XLogP6.29
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 56.29
H-Bond Donors ≤ 53
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 methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate with MolForge

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Related Compounds

(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
(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
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
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
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-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid
CID 69109603
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
1-[1-(3-ethoxyphenyl)ethyl]-3-(3-fluoro-4-pyridinyl)urea
CID 75506348
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate?
The IUPAC name of 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) is methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate.
What is the SMILES notation for methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate?
The canonical SMILES for methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate is CCOc1ccc(F)c([C@H](C(=O)NC(CC(=O)OC)c2cc(NC(=O)OC)ccc2SC(C)C)N(N)c2ccc3cnccc3c2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate?
The InChIKey is CINGJSZHQJHJSH-CUPMVOCTSA-N. The full InChI is InChI=1S/C34H38FN5O6S/c1-6-46-25-10-11-28(35)26(17-25)32(40(36)24-9-7-22-19-37-14-13-21(22)15-24)33(42)39-29(18-31(41)44-4)27-16-23(38-34(43)45-5)8-12-30(27)47-20(2)3/h7-17,19-20,29,32H,6,18,36H2,1-5H3,(H,38,43)(H,39,42)/t29?,32-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate?
methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate has a molecular weight of 663.77 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-[amino(isoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfanylphenyl]propanoate is sourced from PubChem (CID 69109458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).