[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium

C32H44N5O6+ — CID 152884202

IUPAC[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
SMILESCC(O)C(N)C(=O)N1CCCC1(Cc1ccccc1)C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C([NH3+])=O)C(C)O
InChIInChI=1S/C32H43N5O6/c1-21(38)25(33)28(41)36-17-10-16-32(36,20-24-13-7-4-8-14-24)30(43)37-18-9-15-31(37,19-23-11-5-3-6-12-23)29(42)35-26(22(2)39)27(34)40/h3-8,11-14,21-22,25-26,38-39H,9-10,15-20,33H2,1-2H3,(H2,34,40)(H,35,42)/p+1
InChIKeyUCBMCROOVQBSLG-UHFFFAOYSA-O
MW594.73 g/mol
LogP-0.46
Rot. Bonds11

About [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium

[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium (PubChem CID 152884202) has the molecular formula C32H44N5O6+ and a molecular weight of 594.73 g/mol. Its IUPAC name is [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium.

Molecular Properties

Compound Name[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
PubChem CID152884202
Molecular FormulaC32H44N5O6+
Molecular Weight594.73 g/mol
Exact Mass594.33
IUPAC Name[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
SMILESCC(O)C(N)C(=O)N1CCCC1(Cc1ccccc1)C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C([NH3+])=O)C(C)O
InChIInChI=1S/C32H43N5O6/c1-21(38)25(33)28(41)36-17-10-16-32(36,20-24-13-7-4-8-14-24)30(43)37-18-9-15-31(37,19-23-11-5-3-6-12-23)29(42)35-26(22(2)39)27(34)40/h3-8,11-14,21-22,25-26,38-39H,9-10,15-20,33H2,1-2H3,(H2,34,40)(H,35,42)/p+1
InChIKeyUCBMCROOVQBSLG-UHFFFAOYSA-O
XLogP-0.46
TPSA180.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
CID 135309227
1-[(2S)-1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138627925
bis((2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide);(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;methane
CID 159912932
(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
CID 135309225
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11632533
tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 139666822
methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
CID 71245362
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
benzyl N-[(2S)-1-(2-acetyl-2-propylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 126732277

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium?
The IUPAC name of [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium (CID 152884202) is [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium.
What is the SMILES notation for [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium?
The canonical SMILES for [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium is CC(O)C(N)C(=O)N1CCCC1(Cc1ccccc1)C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C([NH3+])=O)C(C)O.
What is the InChIKey of [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium?
The InChIKey is UCBMCROOVQBSLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43N5O6/c1-21(38)25(33)28(41)36-17-10-16-32(36,20-24-13-7-4-8-14-24)30(43)37-18-9-15-31(37,19-23-11-5-3-6-12-23)29(42)35-26(22(2)39)27(34)40/h3-8,11-14,21-22,25-26,38-39H,9-10,15-20,33H2,1-2H3,(H2,34,40)(H,35,42)/p+1.
What are the key properties of [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium?
[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium has a molecular weight of 594.73 g/mol, XLogP of -0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium is sourced from PubChem (CID 152884202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).