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

C33H41N7O4 — CID 46917478

IUPACtert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C33H41N7O4/c1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7/h10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t20-,27-/m0/s1
InChIKeyDPTGLIIQJPNCMW-DCFHFQCYSA-N
MW599.74 g/mol
LogP7.19
Rot. Bonds6

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

tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 46917478) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID46917478
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Nametert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C33H41N7O4/c1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7/h10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t20-,27-/m0/s1
InChIKeyDPTGLIIQJPNCMW-DCFHFQCYSA-N
XLogP7.19
TPSA138.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 46917478) is tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cn3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DPTGLIIQJPNCMW-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-20(37-30(41)43-32(2,3)4)28-35-18-25(38-28)22-12-10-21(11-13-22)24-15-14-23(17-34-24)26-19-36-29(39-26)27-9-8-16-40(27)31(42)44-33(5,6)7/h10-15,17-20,27H,8-9,16H2,1-7H3,(H,35,38)(H,36,39)(H,37,41)/t20-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46917478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).