2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate

C33H41N3O7 — CID 163144003

IUPAC2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)(C)[C@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1
InChIInChI=1S/C33H41N3O7/c1-5-20(2)30(39)43-32(3,4)33(17-23-14-28(34)35-19-25(23)15-29(38)36-9-7-10-36)18-24-13-22-12-21(8-6-11-37)31(40)41-26(22)16-27(24)42-33/h5,12-14,16,35,37H,6-11,15,17-19,34H2,1-4H3/b20-5+/t33-/m0/s1
InChIKeyKVNMMKXYCBYKKL-RBLOPXGDSA-N
MW591.71 g/mol
LogP3.39
Rot. Bonds10

About 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate

2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate (PubChem CID 163144003) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
PubChem CID163144003
Molecular FormulaC33H41N3O7
Molecular Weight591.71 g/mol
Exact Mass591.29
IUPAC Name2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)(C)[C@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1
InChIInChI=1S/C33H41N3O7/c1-5-20(2)30(39)43-32(3,4)33(17-23-14-28(34)35-19-25(23)15-29(38)36-9-7-10-36)18-24-13-22-12-21(8-6-11-37)31(40)41-26(22)16-27(24)42-33/h5,12-14,16,35,37H,6-11,15,17-19,34H2,1-4H3/b20-5+/t33-/m0/s1
InChIKeyKVNMMKXYCBYKKL-RBLOPXGDSA-N
XLogP3.39
TPSA144.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate (CID 163144003) is 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)(C)[C@]1(CC2=C(CC(=O)N3CCC3)CNC(N)=C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1.
What is the InChIKey of 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate?
The InChIKey is KVNMMKXYCBYKKL-RBLOPXGDSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-5-20(2)30(39)43-32(3,4)33(17-23-14-28(34)35-19-25(23)15-29(38)36-9-7-10-36)18-24-13-22-12-21(8-6-11-37)31(40)41-26(22)16-27(24)42-33/h5,12-14,16,35,37H,6-11,15,17-19,34H2,1-4H3/b20-5+/t33-/m0/s1.
What are the key properties of 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate?
2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate has a molecular weight of 591.71 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[6-amino-3-[2-(azetidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-4-yl]methyl]-6-(3-hydroxypropyl)-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163144003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).