tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

C42H55N7O9 — CID 21341564

IUPACtert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCN(CC(=O)N[C@@H]1C[C@@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H55N7O9/c1-41(2,3)57-39(55)47(7)25-35(51)44-29-21-33(49(24-29)40(56)58-42(4,5)6)38(54)48-23-30(46-37(53)34(50)18-17-26-13-9-8-10-14-26)20-32(48)36(52)45-28-19-27-15-11-12-16-31(27)43-22-28/h8-16,19,22,29-30,32-34,50H,17-18,20-21,23-25H2,1-7H3,(H,44,51)(H,45,52)(H,46,53)/t29-,30-,32+,33+,34-/m1/s1
InChIKeyQYIIAOHTYCWTHR-VVSPOPJOSA-N
MW801.94 g/mol
LogP3.61
Rot. Bonds11

About tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 21341564) has the molecular formula C42H55N7O9 and a molecular weight of 801.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID21341564
Molecular FormulaC42H55N7O9
Molecular Weight801.94 g/mol
Exact Mass801.41
IUPAC Nametert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCN(CC(=O)N[C@@H]1C[C@@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C42H55N7O9/c1-41(2,3)57-39(55)47(7)25-35(51)44-29-21-33(49(24-29)40(56)58-42(4,5)6)38(54)48-23-30(46-37(53)34(50)18-17-26-13-9-8-10-14-26)20-32(48)36(52)45-28-19-27-15-11-12-16-31(27)43-22-28/h8-16,19,22,29-30,32-34,50H,17-18,20-21,23-25H2,1-7H3,(H,44,51)(H,45,52)(H,46,53)/t29-,30-,32+,33+,34-/m1/s1
InChIKeyQYIIAOHTYCWTHR-VVSPOPJOSA-N
XLogP3.61
TPSA199.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.94
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341701
(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895217
1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22458737
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341703
(2S,4R)-1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895206
(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 139822149
tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59367283
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
CID 70174260
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (CID 21341564) is tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is CN(CC(=O)N[C@@H]1C[C@@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QYIIAOHTYCWTHR-VVSPOPJOSA-N. The full InChI is InChI=1S/C42H55N7O9/c1-41(2,3)57-39(55)47(7)25-35(51)44-29-21-33(49(24-29)40(56)58-42(4,5)6)38(54)48-23-30(46-37(53)34(50)18-17-26-13-9-8-10-14-26)20-32(48)36(52)45-28-19-27-15-11-12-16-31(27)43-22-28/h8-16,19,22,29-30,32-34,50H,17-18,20-21,23-25H2,1-7H3,(H,44,51)(H,45,52)(H,46,53)/t29-,30-,32+,33+,34-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 801.94 g/mol, XLogP of 3.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21341564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).