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

C27H30N2O6 — CID 163182480

IUPAC2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C27H30N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,29H,8,13-15,28H2,1-4H3/b16-5+/t27-/m0/s1
InChIKeyZQPRLEQQLOHTKJ-YEXZFNAKSA-N
MW478.55 g/mol
LogP3.43
Rot. Bonds7

About 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate (PubChem CID 163182480) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
PubChem CID163182480
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C27H30N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,29H,8,13-15,28H2,1-4H3/b16-5+/t27-/m0/s1
InChIKeyZQPRLEQQLOHTKJ-YEXZFNAKSA-N
XLogP3.43
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate (CID 163182480) is 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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)CNC(N)=C2)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate?
The InChIKey is ZQPRLEQQLOHTKJ-YEXZFNAKSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-16(2)25(32)35-26(3,4)27(13-19-11-23(28)29-15-18(19)8-9-30)14-20-10-17-6-7-24(31)33-21(17)12-22(20)34-27/h5-7,9-12,29H,8,13-15,28H2,1-4H3/b16-5+/t27-/m0/s1.
What are the key properties of 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-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-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate has a molecular weight of 478.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[6-amino-3-(2-oxoethyl)-1,2-dihydropyridin-4-yl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163182480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).