tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C29H33N3O4S — CID 142107214

IUPACtert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)[C@H]1CN1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C29H33N3O4S/c1-17(18-10-6-5-7-11-18)31-15-14-21-23(28(35)36-29(2,3)4)25(30)37-24(21)22(31)16-32-26(33)19-12-8-9-13-20(19)27(32)34/h5-13,17,19-20,22H,14-16,30H2,1-4H3/t17-,19?,20?,22+/m0/s1
InChIKeyXXCIVAAOGJCRNC-JJHAYVRDSA-N
MW519.67 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 142107214) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID142107214
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Nametert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)[C@H]1CN1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C29H33N3O4S/c1-17(18-10-6-5-7-11-18)31-15-14-21-23(28(35)36-29(2,3)4)25(30)37-24(21)22(31)16-32-26(33)19-12-8-9-13-20(19)27(32)34/h5-13,17,19-20,22H,14-16,30H2,1-4H3/t17-,19?,20?,22+/m0/s1
InChIKeyXXCIVAAOGJCRNC-JJHAYVRDSA-N
XLogP4.67
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 142107214) is tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is C[C@@H](c1ccccc1)N1CCc2c(sc(N)c2C(=O)OC(C)(C)C)[C@H]1CN1C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XXCIVAAOGJCRNC-JJHAYVRDSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-17(18-10-6-5-7-11-18)31-15-14-21-23(28(35)36-29(2,3)4)25(30)37-24(21)22(31)16-32-26(33)19-12-8-9-13-20(19)27(32)34/h5-13,17,19-20,22H,14-16,30H2,1-4H3/t17-,19?,20?,22+/m0/s1.
What are the key properties of tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-2-amino-7-[(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 142107214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).