tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate

C49H48N4O4 — CID 10462814

IUPACtert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c(ncn2Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H48N4O4/c1-49(2,3)57-48(56)42-25-16-26-52(42)46(54)44-30-43-41(32-53(44)47(55)45(37-21-12-6-13-22-37)38-23-14-7-15-24-38)50-33-51(43)31-34-27-39(35-17-8-4-9-18-35)29-40(28-34)36-19-10-5-11-20-36/h4-15,17-24,27-29,33,42,44-45H,16,25-26,30-32H2,1-3H3/t42-,44-/m0/s1
InChIKeyUBXNOTAVUAHNAM-YMJVKMAGSA-N
MW756.95 g/mol
LogP8.68
Rot. Bonds9

About tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 10462814) has the molecular formula C49H48N4O4 and a molecular weight of 756.95 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate
PubChem CID10462814
Molecular FormulaC49H48N4O4
Molecular Weight756.95 g/mol
Exact Mass756.37
IUPAC Nametert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c(ncn2Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H48N4O4/c1-49(2,3)57-48(56)42-25-16-26-52(42)46(54)44-30-43-41(32-53(44)47(55)45(37-21-12-6-13-22-37)38-23-14-7-15-24-38)50-33-51(43)31-34-27-39(35-17-8-4-9-18-35)29-40(28-34)36-19-10-5-11-20-36/h4-15,17-24,27-29,33,42,44-45H,16,25-26,30-32H2,1-3H3/t42-,44-/m0/s1
InChIKeyUBXNOTAVUAHNAM-YMJVKMAGSA-N
XLogP8.68
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate (CID 10462814) is tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c(ncn2Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is UBXNOTAVUAHNAM-YMJVKMAGSA-N. The full InChI is InChI=1S/C49H48N4O4/c1-49(2,3)57-48(56)42-25-16-26-52(42)46(54)44-30-43-41(32-53(44)47(55)45(37-21-12-6-13-22-37)38-23-14-7-15-24-38)50-33-51(43)31-34-27-39(35-17-8-4-9-18-35)29-40(28-34)36-19-10-5-11-20-36/h4-15,17-24,27-29,33,42,44-45H,16,25-26,30-32H2,1-3H3/t42-,44-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 756.95 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(6S)-5-(2,2-diphenylacetyl)-1-[(3,5-diphenylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10462814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).