N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide

C24H35N5O6 — CID 135309227

IUPACN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
SMILESCC(O)C(NC(=O)C1(Cc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)C(N)CO)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-15(31)19(20(26)32)27-23(35)24(13-16-7-3-2-4-8-16)10-6-12-29(24)22(34)18-9-5-11-28(18)21(33)17(25)14-30/h2-4,7-8,15,17-19,30-31H,5-6,9-14,25H2,1H3,(H2,26,32)(H,27,35)/t15?,17?,18-,19?,24?/m0/s1
InChIKeyMQRJREVMRIVOJU-GAJDSXMESA-N
MW489.57 g/mol
LogP-1.75
Rot. Bonds9

About N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide (PubChem CID 135309227) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
PubChem CID135309227
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
SMILESCC(O)C(NC(=O)C1(Cc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)C(N)CO)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-15(31)19(20(26)32)27-23(35)24(13-16-7-3-2-4-8-16)10-6-12-29(24)22(34)18-9-5-11-28(18)21(33)17(25)14-30/h2-4,7-8,15,17-19,30-31H,5-6,9-14,25H2,1H3,(H2,26,32)(H,27,35)/t15?,17?,18-,19?,24?/m0/s1
InChIKeyMQRJREVMRIVOJU-GAJDSXMESA-N
XLogP-1.75
TPSA179.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
[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 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
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
CID 126684190
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 78046187
[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
CID 152884202
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)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 123632862
methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138628075
benzyl (2R)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-2-diethylphosphorylpyrrolidine-2-carboxylate
CID 54001803

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide?
The IUPAC name of 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) is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide is CC(O)C(NC(=O)C1(Cc2ccccc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)C(N)CO)C(N)=O.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide?
The InChIKey is MQRJREVMRIVOJU-GAJDSXMESA-N. The full InChI is InChI=1S/C24H35N5O6/c1-15(31)19(20(26)32)27-23(35)24(13-16-7-3-2-4-8-16)10-6-12-29(24)22(34)18-9-5-11-28(18)21(33)17(25)14-30/h2-4,7-8,15,17-19,30-31H,5-6,9-14,25H2,1H3,(H2,26,32)(H,27,35)/t15?,17?,18-,19?,24?/m0/s1.
What are the key properties of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide?
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of -1.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135309227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).