tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C43H53N5O4 — CID 58519401

IUPACtert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C2CC2)=C(c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4C4CC4)cc3)cc2)C1
InChIInChI=1S/C43H53N5O4/c1-42(2,3)51-40(49)47-23-7-9-34(47)33-25-32(36(44-33)29-19-20-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)37-38(31-21-22-31)46-39(45-37)35-10-8-24-48(35)41(50)52-43(4,5)6/h11-18,29,31,34-35H,7-10,19-25H2,1-6H3,(H,45,46)/t34-,35-/m0/s1
InChIKeyYWRGUTBFHUISHL-PXLJZGITSA-N
MW703.93 g/mol
LogP10.06
Rot. Bonds7

About tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58519401) has the molecular formula C43H53N5O4 and a molecular weight of 703.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58519401
Molecular FormulaC43H53N5O4
Molecular Weight703.93 g/mol
Exact Mass703.41
IUPAC Nametert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C2CC2)=C(c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4C4CC4)cc3)cc2)C1
InChIInChI=1S/C43H53N5O4/c1-42(2,3)51-40(49)47-23-7-9-34(47)33-25-32(36(44-33)29-19-20-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)37-38(31-21-22-31)46-39(45-37)35-10-8-24-48(35)41(50)52-43(4,5)6/h11-18,29,31,34-35H,7-10,19-25H2,1-6H3,(H,45,46)/t34-,35-/m0/s1
InChIKeyYWRGUTBFHUISHL-PXLJZGITSA-N
XLogP10.06
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 89486984
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-(4-ethylidene-5-methylidene-6,7-dihydro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 123475896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58519401) is tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C2CC2)=C(c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4C4CC4)cc3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YWRGUTBFHUISHL-PXLJZGITSA-N. The full InChI is InChI=1S/C43H53N5O4/c1-42(2,3)51-40(49)47-23-7-9-34(47)33-25-32(36(44-33)29-19-20-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)37-38(31-21-22-31)46-39(45-37)35-10-8-24-48(35)41(50)52-43(4,5)6/h11-18,29,31,34-35H,7-10,19-25H2,1-6H3,(H,45,46)/t34-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 703.93 g/mol, XLogP of 10.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-cyclopropyl-4-[4-[4-[5-cyclopropyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).