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

C29H31N3O4S — CID 21060909

IUPACtert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2C[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31N3O4S/c1-17(18-10-6-5-7-11-18)31-16-23-22(24(25(30)37-23)28(35)36-29(2,3)4)14-19(31)15-32-26(33)20-12-8-9-13-21(20)27(32)34/h5-13,17,19H,14-16,30H2,1-4H3/t17-,19-/m0/s1
InChIKeySPWZXPLPYMDECH-HKUYNNGSSA-N
MW517.65 g/mol
LogP5.07
Rot. Bonds5

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

tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 21060909) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID21060909
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Nametert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2C[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31N3O4S/c1-17(18-10-6-5-7-11-18)31-16-23-22(24(25(30)37-23)28(35)36-29(2,3)4)14-19(31)15-32-26(33)20-12-8-9-13-21(20)27(32)34/h5-13,17,19H,14-16,30H2,1-4H3/t17-,19-/m0/s1
InChIKeySPWZXPLPYMDECH-HKUYNNGSSA-N
XLogP5.07
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.07
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 (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 21060909) is tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-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 (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is C[C@@H](c1ccccc1)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2C[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is SPWZXPLPYMDECH-HKUYNNGSSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-17(18-10-6-5-7-11-18)31-16-23-22(24(25(30)37-23)28(35)36-29(2,3)4)14-19(31)15-32-26(33)20-12-8-9-13-21(20)27(32)34/h5-13,17,19H,14-16,30H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-6-[(1S)-1-phenylethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 21060909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).