tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C42H58FN7O5 — CID 166139758

IUPACtert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@H]3[C@@H](C(=O)N(C)C4CCN(CCF)CC4)CCCN3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C42H58FN7O5/c1-28-9-11-29(12-10-28)22-31-24-36(38(51)44-25-30-13-14-35-32(23-30)26-45-47(35)6)50(27-31)40(53)37-34(8-7-18-49(37)41(54)55-42(2,3)4)39(52)46(5)33-15-19-48(20-16-33)21-17-43/h9-14,23,26,31,33-34,36-37H,7-8,15-22,24-25,27H2,1-6H3,(H,44,51)/t31-,34+,36+,37-/m1/s1
InChIKeyPWYQXVFNYBPSLB-LIGMBACVSA-N
MW759.97 g/mol
LogP4.87
Rot. Bonds10

About tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 166139758) has the molecular formula C42H58FN7O5 and a molecular weight of 759.97 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID166139758
Molecular FormulaC42H58FN7O5
Molecular Weight759.97 g/mol
Exact Mass759.45
IUPAC Nametert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@H]3[C@@H](C(=O)N(C)C4CCN(CCF)CC4)CCCN3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C42H58FN7O5/c1-28-9-11-29(12-10-28)22-31-24-36(38(51)44-25-30-13-14-35-32(23-30)26-45-47(35)6)50(27-31)40(53)37-34(8-7-18-49(37)41(54)55-42(2,3)4)39(52)46(5)33-15-19-48(20-16-33)21-17-43/h9-14,23,26,31,33-34,36-37H,7-8,15-22,24-25,27H2,1-6H3,(H,44,51)/t31-,34+,36+,37-/m1/s1
InChIKeyPWYQXVFNYBPSLB-LIGMBACVSA-N
XLogP4.87
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 166139758) is tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@H]3[C@@H](C(=O)N(C)C4CCN(CCF)CC4)CCCN3C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is PWYQXVFNYBPSLB-LIGMBACVSA-N. The full InChI is InChI=1S/C42H58FN7O5/c1-28-9-11-29(12-10-28)22-31-24-36(38(51)44-25-30-13-14-35-32(23-30)26-45-47(35)6)50(27-31)40(53)37-34(8-7-18-49(37)41(54)55-42(2,3)4)39(52)46(5)33-15-19-48(20-16-33)21-17-43/h9-14,23,26,31,33-34,36-37H,7-8,15-22,24-25,27H2,1-6H3,(H,44,51)/t31-,34+,36+,37-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 759.97 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 166139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).