tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate

C39H49FN2O5 — CID 123488608

IUPACtert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)OC(C)(C)C)CCC3)c1F
InChIInChI=1S/C39H49FN2O5/c1-24(42-37(44)47-39(5,6)7)28-13-10-14-29(36(28)40)27-20-31-30(32(21-27)41-23-25-18-19-25)15-11-17-34(31)45-33-16-9-8-12-26(33)22-35(43)46-38(2,3)4/h8-10,12-14,16,20-21,24-25,34,41H,11,15,17-19,22-23H2,1-7H3,(H,42,44)
InChIKeyMKVXUXQPIPOXLM-UHFFFAOYSA-N
MW644.83 g/mol
LogP9.24
Rot. Bonds10

About tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate

tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate (PubChem CID 123488608) has the molecular formula C39H49FN2O5 and a molecular weight of 644.83 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate
PubChem CID123488608
Molecular FormulaC39H49FN2O5
Molecular Weight644.83 g/mol
Exact Mass644.36
IUPAC Nametert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)OC(C)(C)C)CCC3)c1F
InChIInChI=1S/C39H49FN2O5/c1-24(42-37(44)47-39(5,6)7)28-13-10-14-29(36(28)40)27-20-31-30(32(21-27)41-23-25-18-19-25)15-11-17-34(31)45-33-16-9-8-12-26(33)22-35(43)46-38(2,3)4/h8-10,12-14,16,20-21,24-25,34,41H,11,15,17-19,22-23H2,1-7H3,(H,42,44)
InChIKeyMKVXUXQPIPOXLM-UHFFFAOYSA-N
XLogP9.24
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate with MolForge

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Related Compounds

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
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
CID 121354483
tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347533
tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate
CID 123185835
tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
CID 121347522
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
CID 139559801
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate (CID 123488608) is tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate is CC(NC(=O)OC(C)(C)C)c1cccc(-c2cc(NCC3CC3)c3c(c2)C(Oc2ccccc2CC(=O)OC(C)(C)C)CCC3)c1F.
What is the InChIKey of tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate?
The InChIKey is MKVXUXQPIPOXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN2O5/c1-24(42-37(44)47-39(5,6)7)28-13-10-14-29(36(28)40)27-20-31-30(32(21-27)41-23-25-18-19-25)15-11-17-34(31)45-33-16-9-8-12-26(33)22-35(43)46-38(2,3)4/h8-10,12-14,16,20-21,24-25,34,41H,11,15,17-19,22-23H2,1-7H3,(H,42,44).
What are the key properties of tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate?
tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate has a molecular weight of 644.83 g/mol, XLogP of 9.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(cyclopropylmethylamino)-7-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]acetate is sourced from PubChem (CID 123488608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).