2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid

C34H39FN2O6 — CID 121347433

IUPAC2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)O)CCO3)c1F
InChIInChI=1S/C34H39FN2O6/c1-20(37-33(40)43-34(2,3)4)24-9-7-10-25(31(24)35)23-16-26-29(42-28-11-6-5-8-22(28)18-30(38)39)14-15-41-32(26)27(17-23)36-19-21-12-13-21/h5-11,16-17,20-21,29,36H,12-15,18-19H2,1-4H3,(H,37,40)(H,38,39)/t20-,29?/m1/s1
InChIKeyNYDLLXJTWIKQTA-CUXXENAFSA-N
MW590.69 g/mol
LogP7.43
Rot. Bonds10

About 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid

2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid (PubChem CID 121347433) has the molecular formula C34H39FN2O6 and a molecular weight of 590.69 g/mol. Its IUPAC name is 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid
PubChem CID121347433
Molecular FormulaC34H39FN2O6
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)O)CCO3)c1F
InChIInChI=1S/C34H39FN2O6/c1-20(37-33(40)43-34(2,3)4)24-9-7-10-25(31(24)35)23-16-26-29(42-28-11-6-5-8-22(28)18-30(38)39)14-15-41-32(26)27(17-23)36-19-21-12-13-21/h5-11,16-17,20-21,29,36H,12-15,18-19H2,1-4H3,(H,37,40)(H,38,39)/t20-,29?/m1/s1
InChIKeyNYDLLXJTWIKQTA-CUXXENAFSA-N
XLogP7.43
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid (CID 121347433) is 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid is C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)O)CCO3)c1F.
What is the InChIKey of 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid?
The InChIKey is NYDLLXJTWIKQTA-CUXXENAFSA-N. The full InChI is InChI=1S/C34H39FN2O6/c1-20(37-33(40)43-34(2,3)4)24-9-7-10-25(31(24)35)23-16-26-29(42-28-11-6-5-8-22(28)18-30(38)39)14-15-41-32(26)27(17-23)36-19-21-12-13-21/h5-11,16-17,20-21,29,36H,12-15,18-19H2,1-4H3,(H,37,40)(H,38,39)/t20-,29?/m1/s1.
What are the key properties of 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid?
2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid has a molecular weight of 590.69 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-(cyclopropylmethylamino)-6-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-3,4-dihydro-2H-chromen-4-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 121347433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).