tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate

C30H38N2O6 — CID 70519619

IUPACtert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O6/c1-21(27(34)32-17-11-16-25(32)28(35)38-30(2,3)4)18-26(33)24(19-22-12-7-5-8-13-22)31-29(36)37-20-23-14-9-6-10-15-23/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,31,36)/t21-,24+,25-/m0/s1
InChIKeyAZCBZJQJXNVCAD-GPUOULLFSA-N
MW522.64 g/mol
LogP4.45
Rot. Bonds10

About tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 70519619) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID70519619
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Nametert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N2O6/c1-21(27(34)32-17-11-16-25(32)28(35)38-30(2,3)4)18-26(33)24(19-22-12-7-5-8-13-22)31-29(36)37-20-23-14-9-6-10-15-23/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,31,36)/t21-,24+,25-/m0/s1
InChIKeyAZCBZJQJXNVCAD-GPUOULLFSA-N
XLogP4.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074159
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-morpholin-4-yl-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70073655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate (CID 70519619) is tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate is C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AZCBZJQJXNVCAD-GPUOULLFSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-21(27(34)32-17-11-16-25(32)28(35)38-30(2,3)4)18-26(33)24(19-22-12-7-5-8-13-22)31-29(36)37-20-23-14-9-6-10-15-23/h5-10,12-15,21,24-25H,11,16-20H2,1-4H3,(H,31,36)/t21-,24+,25-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70519619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).