tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate

C31H40N4O8 — CID 22840075

IUPACtert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O8/c1-21(28(38)33-18-26(37)42-20-23-13-9-6-10-14-23)34-25(36)17-32-29(39)27-24(41-19-22-11-7-5-8-12-22)15-16-35(27)30(40)43-31(2,3)4/h5-14,21,24,27H,15-20H2,1-4H3,(H,32,39)(H,33,38)(H,34,36)/t21-,24?,27-/m0/s1
InChIKeyPHYCWRQAAGCLJO-SXVPRHBSSA-N
MW596.68 g/mol
LogP2.06
Rot. Bonds12

About tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 22840075) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID22840075
Molecular FormulaC31H40N4O8
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Nametert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O8/c1-21(28(38)33-18-26(37)42-20-23-13-9-6-10-14-23)34-25(36)17-32-29(39)27-24(41-19-22-11-7-5-8-12-22)15-16-35(27)30(40)43-31(2,3)4/h5-14,21,24,27H,15-20H2,1-4H3,(H,32,39)(H,33,38)(H,34,36)/t21-,24?,27-/m0/s1
InChIKeyPHYCWRQAAGCLJO-SXVPRHBSSA-N
XLogP2.06
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 178102041
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175971282
tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 140681314
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate (CID 22840075) is tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate is C[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is PHYCWRQAAGCLJO-SXVPRHBSSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-21(28(38)33-18-26(37)42-20-23-13-9-6-10-14-23)34-25(36)17-32-29(39)27-24(41-19-22-11-7-5-8-12-22)15-16-35(27)30(40)43-31(2,3)4/h5-14,21,24,27H,15-20H2,1-4H3,(H,32,39)(H,33,38)(H,34,36)/t21-,24?,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 2.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]amino]ethyl]carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 22840075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).