N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C21H28Br2N4O4 — CID 123632862

IUPACN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(O)C(NC(=O)C1(Cc2cc(Br)cc(Br)c2)CCCN1C(=O)C1CCCN1)C(N)=O
InChIInChI=1S/C21H28Br2N4O4/c1-12(28)17(18(24)29)26-20(31)21(11-13-8-14(22)10-15(23)9-13)5-3-7-27(21)19(30)16-4-2-6-25-16/h8-10,12,16-17,25,28H,2-7,11H2,1H3,(H2,24,29)(H,26,31)
InChIKeyLZNSSWVYTWHYMP-UHFFFAOYSA-N
MW560.29 g/mol
LogP1.22
Rot. Bonds7

About N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 123632862) has the molecular formula C21H28Br2N4O4 and a molecular weight of 560.29 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID123632862
Molecular FormulaC21H28Br2N4O4
Molecular Weight560.29 g/mol
Exact Mass558.05
IUPAC NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(O)C(NC(=O)C1(Cc2cc(Br)cc(Br)c2)CCCN1C(=O)C1CCCN1)C(N)=O
InChIInChI=1S/C21H28Br2N4O4/c1-12(28)17(18(24)29)26-20(31)21(11-13-8-14(22)10-15(23)9-13)5-3-7-27(21)19(30)16-4-2-6-25-16/h8-10,12,16-17,25,28H,2-7,11H2,1H3,(H2,24,29)(H,26,31)
InChIKeyLZNSSWVYTWHYMP-UHFFFAOYSA-N
XLogP1.22
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.29
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138597496
(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
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
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
(3S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 130238024
1-(piperidine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975985
[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
CID 152884202
[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
CID 138597555
2-methyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 103871068
N-[1-(4-bromophenyl)propan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119295645
[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119877855
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175709388

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 123632862) is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is CC(O)C(NC(=O)C1(Cc2cc(Br)cc(Br)c2)CCCN1C(=O)C1CCCN1)C(N)=O.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LZNSSWVYTWHYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Br2N4O4/c1-12(28)17(18(24)29)26-20(31)21(11-13-8-14(22)10-15(23)9-13)5-3-7-27(21)19(30)16-4-2-6-25-16/h8-10,12,16-17,25,28H,2-7,11H2,1H3,(H2,24,29)(H,26,31).
What are the key properties of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 560.29 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123632862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).