(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid

C33H39FN4O10S — CID 134367901

IUPAC(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOC(=O)c1ccc(Oc2cc3c(cc2OCCOCCNC(=O)OC(C)(C)C)CCN(C(=O)O)[C@]3(C)CC(=O)Nc2nccs2)cc1F
InChIInChI=1S/C33H39FN4O10S/c1-32(2,3)48-30(41)36-9-12-45-13-14-46-25-16-20-8-11-38(31(42)43)33(4,19-27(39)37-29-35-10-15-49-29)23(20)18-26(25)47-21-6-7-22(24(34)17-21)28(40)44-5/h6-7,10,15-18H,8-9,11-14,19H2,1-5H3,(H,36,41)(H,42,43)(H,35,37,39)/t33-/m1/s1
InChIKeySPFZGPGSQCTAFT-MGBGTMOVSA-N
MW702.76 g/mol
LogP5.56
Rot. Bonds13

About (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid

(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 134367901) has the molecular formula C33H39FN4O10S and a molecular weight of 702.76 g/mol. Its IUPAC name is (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID134367901
Molecular FormulaC33H39FN4O10S
Molecular Weight702.76 g/mol
Exact Mass702.24
IUPAC Name(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOC(=O)c1ccc(Oc2cc3c(cc2OCCOCCNC(=O)OC(C)(C)C)CCN(C(=O)O)[C@]3(C)CC(=O)Nc2nccs2)cc1F
InChIInChI=1S/C33H39FN4O10S/c1-32(2,3)48-30(41)36-9-12-45-13-14-46-25-16-20-8-11-38(31(42)43)33(4,19-27(39)37-29-35-10-15-49-29)23(20)18-26(25)47-21-6-7-22(24(34)17-21)28(40)44-5/h6-7,10,15-18H,8-9,11-14,19H2,1-5H3,(H,36,41)(H,42,43)(H,35,37,39)/t33-/m1/s1
InChIKeySPFZGPGSQCTAFT-MGBGTMOVSA-N
XLogP5.56
TPSA174.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid (CID 134367901) is (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid is COC(=O)c1ccc(Oc2cc3c(cc2OCCOCCNC(=O)OC(C)(C)C)CCN(C(=O)O)[C@]3(C)CC(=O)Nc2nccs2)cc1F.
What is the InChIKey of (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is SPFZGPGSQCTAFT-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H39FN4O10S/c1-32(2,3)48-30(41)36-9-12-45-13-14-46-25-16-20-8-11-38(31(42)43)33(4,19-27(39)37-29-35-10-15-49-29)23(20)18-26(25)47-21-6-7-22(24(34)17-21)28(40)44-5/h6-7,10,15-18H,8-9,11-14,19H2,1-5H3,(H,36,41)(H,42,43)(H,35,37,39)/t33-/m1/s1.
What are the key properties of (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid?
(1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 702.76 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-(3-fluoro-4-methoxycarbonylphenoxy)-1-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 134367901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).