N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

C28H35F2N3O4 — CID 68698588

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(N[C@@H]3CCOC3)cc21
InChIInChI=1S/C28H35F2N3O4/c1-17(34)32-24(11-18-9-19(29)12-20(30)10-18)26(35)15-31-25-14-28(6-2-7-28)37-27-4-3-21(13-23(25)27)33-22-5-8-36-16-22/h3-4,9-10,12-13,22,24-26,31,33,35H,2,5-8,11,14-16H2,1H3,(H,32,34)/t22-,24+,25+,26-/m1/s1
InChIKeyLWMAJQIGWITIPX-HMNRDNJPSA-N
MW515.60 g/mol
LogP3.61
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68698588) has the molecular formula C28H35F2N3O4 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
PubChem CID68698588
Molecular FormulaC28H35F2N3O4
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(N[C@@H]3CCOC3)cc21
InChIInChI=1S/C28H35F2N3O4/c1-17(34)32-24(11-18-9-19(29)12-20(30)10-18)26(35)15-31-25-14-28(6-2-7-28)37-27-4-3-21(13-23(25)27)33-22-5-8-36-16-22/h3-4,9-10,12-13,22,24-26,31,33,35H,2,5-8,11,14-16H2,1H3,(H,32,34)/t22-,24+,25+,26-/m1/s1
InChIKeyLWMAJQIGWITIPX-HMNRDNJPSA-N
XLogP3.61
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 68698588) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(N[C@@H]3CCOC3)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is LWMAJQIGWITIPX-HMNRDNJPSA-N. The full InChI is InChI=1S/C28H35F2N3O4/c1-17(34)32-24(11-18-9-19(29)12-20(30)10-18)26(35)15-31-25-14-28(6-2-7-28)37-27-4-3-21(13-23(25)27)33-22-5-8-36-16-22/h3-4,9-10,12-13,22,24-26,31,33,35H,2,5-8,11,14-16H2,1H3,(H,32,34)/t22-,24+,25+,26-/m1/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 515.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[[(3R)-oxolan-3-yl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).