tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C30H35N7O2 — CID 24950483

IUPACtert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nc2)[nH]1
InChIInChI=1S/C30H35N7O2/c1-30(2,3)39-29(38)37-15-5-7-26(37)28-34-18-25(36-28)21-12-13-22(32-16-21)19-8-10-20(11-9-19)24-17-33-27(35-24)23-6-4-14-31-23/h8-13,16-18,23,26,31H,4-7,14-15H2,1-3H3,(H,33,35)(H,34,36)/t23-,26-/m0/s1
InChIKeyPPYQJEVPSCYWAQ-OZXSUGGESA-N
MW525.66 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 24950483) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID24950483
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Nametert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nc2)[nH]1
InChIInChI=1S/C30H35N7O2/c1-30(2,3)39-29(38)37-15-5-7-26(37)28-34-18-25(36-28)21-12-13-22(32-16-21)19-8-10-20(11-9-19)24-17-33-27(35-24)23-6-4-14-31-23/h8-13,16-18,23,26,31H,4-7,14-15H2,1-3H3,(H,33,35)(H,34,36)/t23-,26-/m0/s1
InChIKeyPPYQJEVPSCYWAQ-OZXSUGGESA-N
XLogP6.03
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 24950483) is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)nc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PPYQJEVPSCYWAQ-OZXSUGGESA-N. The full InChI is InChI=1S/C30H35N7O2/c1-30(2,3)39-29(38)37-15-5-7-26(37)28-34-18-25(36-28)21-12-13-22(32-16-21)19-8-10-20(11-9-19)24-17-33-27(35-24)23-6-4-14-31-23/h8-13,16-18,23,26,31H,4-7,14-15H2,1-3H3,(H,33,35)(H,34,36)/t23-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 525.66 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24950483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).