tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate

C34H42N4O4S2 — CID 58516300

IUPACtert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=CC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)s3)s2)C1
InChIInChI=1S/C34H42N4O4S2/c1-33(2,3)41-31(39)37-17-7-9-24(37)21-11-12-22(19-21)26-13-15-28(43-26)29-16-14-27(44-29)23-20-35-30(36-23)25-10-8-18-38(25)32(40)42-34(4,5)6/h11-16,20,24-25H,7-10,17-19H2,1-6H3,(H,35,36)/t24-,25-/m0/s1
InChIKeyFLXYVZUVZYAEKU-DQEYMECFSA-N
MW634.87 g/mol
LogP9.05
Rot. Bonds5

About tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate (PubChem CID 58516300) has the molecular formula C34H42N4O4S2 and a molecular weight of 634.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
PubChem CID58516300
Molecular FormulaC34H42N4O4S2
Molecular Weight634.87 g/mol
Exact Mass634.26
IUPAC Nametert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=CC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)s3)s2)C1
InChIInChI=1S/C34H42N4O4S2/c1-33(2,3)41-31(39)37-17-7-9-24(37)21-11-12-22(19-21)26-13-15-28(43-26)29-16-14-27(44-29)23-20-35-30(36-23)25-10-8-18-38(25)32(40)42-34(4,5)6/h11-16,20,24-25H,7-10,17-19H2,1-6H3,(H,35,36)/t24-,25-/m0/s1
InChIKeyFLXYVZUVZYAEKU-DQEYMECFSA-N
XLogP9.05
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[4-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158964113
tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 129068024
tert-butyl (2S)-2-[6-[(E)-1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-1-en-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068683
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67991457
tert-butyl (2S)-2-[5-[8-hydroxy-4-methoxy-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611525

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate (CID 58516300) is tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=CC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)s3)s2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is FLXYVZUVZYAEKU-DQEYMECFSA-N. The full InChI is InChI=1S/C34H42N4O4S2/c1-33(2,3)41-31(39)37-17-7-9-24(37)21-11-12-22(19-21)26-13-15-28(43-26)29-16-14-27(44-29)23-20-35-30(36-23)25-10-8-18-38(25)32(40)42-34(4,5)6/h11-16,20,24-25H,7-10,17-19H2,1-6H3,(H,35,36)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 634.87 g/mol, XLogP of 9.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[5-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]cyclopenta-1,3-dien-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58516300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).