(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C23H33N3O7 — CID 70561743

IUPAC(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H33N3O7/c1-14(20(29)26-12-8-11-17(26)21(30)31)24-19(28)18(27)16(13-15-9-6-5-7-10-15)25-22(32)33-23(2,3)4/h5-7,9-10,14,16-18,27H,8,11-13H2,1-4H3,(H,24,28)(H,25,32)(H,30,31)/t14-,16?,17-,18?/m0/s1
InChIKeyGPOHDVLFQWSDNO-VNCIIQTRSA-N
MW463.53 g/mol
LogP1.06
Rot. Bonds8

About (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70561743) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70561743
Molecular FormulaC23H33N3O7
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H33N3O7/c1-14(20(29)26-12-8-11-17(26)21(30)31)24-19(28)18(27)16(13-15-9-6-5-7-10-15)25-22(32)33-23(2,3)4/h5-7,9-10,14,16-18,27H,8,11-13H2,1-4H3,(H,24,28)(H,25,32)(H,30,31)/t14-,16?,17-,18?/m0/s1
InChIKeyGPOHDVLFQWSDNO-VNCIIQTRSA-N
XLogP1.06
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70074646
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-1-[(2S)-2-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 46180295
tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 131714416

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70561743) is (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GPOHDVLFQWSDNO-VNCIIQTRSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-14(20(29)26-12-8-11-17(26)21(30)31)24-19(28)18(27)16(13-15-9-6-5-7-10-15)25-22(32)33-23(2,3)4/h5-7,9-10,14,16-18,27H,8,11-13H2,1-4H3,(H,24,28)(H,25,32)(H,30,31)/t14-,16?,17-,18?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70561743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).