tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C34H42N8O4 — CID 59166453

IUPACtert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)nc2)[nH]1
InChIInChI=1S/C34H42N8O4/c1-33(2,3)45-31(43)41-15-7-9-27(41)29-37-19-25(39-29)21-11-13-23(35-17-21)24-14-12-22(18-36-24)26-20-38-30(40-26)28-10-8-16-42(28)32(44)46-34(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyDRFURBGFNGRIKU-NSOVKSMOSA-N
MW626.76 g/mol
LogP7.07
Rot. Bonds5

About tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59166453) has the molecular formula C34H42N8O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59166453
Molecular FormulaC34H42N8O4
Molecular Weight626.76 g/mol
Exact Mass626.33
IUPAC Nametert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)nc2)[nH]1
InChIInChI=1S/C34H42N8O4/c1-33(2,3)45-31(43)41-15-7-9-27(41)29-37-19-25(39-29)21-11-13-23(35-17-21)24-14-12-22(18-36-24)26-20-38-30(40-26)28-10-8-16-42(28)32(44)46-34(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyDRFURBGFNGRIKU-NSOVKSMOSA-N
XLogP7.07
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59166453) is tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)nc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DRFURBGFNGRIKU-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H42N8O4/c1-33(2,3)45-31(43)41-15-7-9-27(41)29-37-19-25(39-29)21-11-13-23(35-17-21)24-14-12-22(18-36-24)26-20-38-30(40-26)28-10-8-16-42(28)32(44)46-34(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59166453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).