diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate

C27H31N3O7S — CID 11994837

IUPACdiethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)N2C(N)=C(C#N)[C@@H]([C@@H](C(C)=O)C(=O)OC(C)C)C2=C(C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C27H31N3O7S/c1-7-35-25(32)18-14(5)30-23(22(26(33)36-8-2)21(18)17-10-9-11-38-17)20(16(12-28)24(30)29)19(15(6)31)27(34)37-13(3)4/h9-11,13,19-21H,7-8,29H2,1-6H3/t19-,20+,21-/m1/s1
InChIKeyVOOXDRYJRHODIF-QHAWAJNXSA-N
MW541.63 g/mol
LogP3.28
Rot. Bonds9

About diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate

diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate (PubChem CID 11994837) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate
PubChem CID11994837
Molecular FormulaC27H31N3O7S
Molecular Weight541.63 g/mol
Exact Mass541.19
IUPAC Namediethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate
SMILESCCOC(=O)C1=C(C)N2C(N)=C(C#N)[C@@H]([C@@H](C(C)=O)C(=O)OC(C)C)C2=C(C(=O)OCC)[C@@H]1c1cccs1
InChIInChI=1S/C27H31N3O7S/c1-7-35-25(32)18-14(5)30-23(22(26(33)36-8-2)21(18)17-10-9-11-38-17)20(16(12-28)24(30)29)19(15(6)31)27(34)37-13(3)4/h9-11,13,19-21H,7-8,29H2,1-6H3/t19-,20+,21-/m1/s1
InChIKeyVOOXDRYJRHODIF-QHAWAJNXSA-N
XLogP3.28
TPSA149.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid
CID 17273500
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
ethyl (2Z)-5-amino-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
CID 53277748
propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3746554
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
diethyl (7S,8S)-3-amino-2-cyano-1-[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]-5-methyl-7-thiophen-2-yl-7,8-dihydroindolizine-6,8-dicarboxylate
CID 54690607
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate?
The IUPAC name of diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate (CID 11994837) is diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate.
What is the SMILES notation for diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate?
The canonical SMILES for diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate is CCOC(=O)C1=C(C)N2C(N)=C(C#N)[C@@H]([C@@H](C(C)=O)C(=O)OC(C)C)C2=C(C(=O)OCC)[C@@H]1c1cccs1.
What is the InChIKey of diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate?
The InChIKey is VOOXDRYJRHODIF-QHAWAJNXSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-7-35-25(32)18-14(5)30-23(22(26(33)36-8-2)21(18)17-10-9-11-38-17)20(16(12-28)24(30)29)19(15(6)31)27(34)37-13(3)4/h9-11,13,19-21H,7-8,29H2,1-6H3/t19-,20+,21-/m1/s1.
What are the key properties of diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate?
diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7R)-3-amino-2-cyano-1-[(2S)-1,3-dioxo-1-propan-2-yloxybutan-2-yl]-5-methyl-7-thiophen-2-yl-1,7-dihydroindolizine-6,8-dicarboxylate is sourced from PubChem (CID 11994837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).