tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C34H40N6O2 — CID 58315824

IUPACtert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CCC[C@H]1c1ncc(-c2ccc3c(c2)Cc2ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc2C3)[nH]1
InChIInChI=1S/C34H40N6O2/c1-34(2,3)42-33(41)40-14-6-8-30(40)32-36-20-28(38-32)24-12-10-22-15-25-17-23(11-9-21(25)16-26(22)18-24)27-19-35-31(37-27)29-7-5-13-39(29)4/h9-12,17-20,29-30H,5-8,13-16H2,1-4H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1
InChIKeyNXJPGNCAEJSLHI-KYJUHHDHSA-N
MW564.73 g/mol
LogP6.80
Rot. Bonds4

About tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58315824) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58315824
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CCC[C@H]1c1ncc(-c2ccc3c(c2)Cc2ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc2C3)[nH]1
InChIInChI=1S/C34H40N6O2/c1-34(2,3)42-33(41)40-14-6-8-30(40)32-36-20-28(38-32)24-12-10-22-15-25-17-23(11-9-21(25)16-26(22)18-24)27-19-35-31(37-27)29-7-5-13-39(29)4/h9-12,17-20,29-30H,5-8,13-16H2,1-4H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1
InChIKeyNXJPGNCAEJSLHI-KYJUHHDHSA-N
XLogP6.80
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58315824) is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)Cc2ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc2C3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NXJPGNCAEJSLHI-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-34(2,3)42-33(41)40-14-6-8-30(40)32-36-20-28(38-32)24-12-10-22-15-25-17-23(11-9-21(25)16-26(22)18-24)27-19-35-31(37-27)29-7-5-13-39(29)4/h9-12,17-20,29-30H,5-8,13-16H2,1-4H3,(H,35,37)(H,36,38)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 564.73 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydroanthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58315824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).