(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

C22H28N5O3+ — CID 170955749

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c#[n+]cnc2)cc1
InChIInChI=1S/C22H27N5O3/c1-14(2)20(23)22(30)27-9-3-4-19(27)21(29)26-18(12-28)16-7-5-15(6-8-16)17-10-24-13-25-11-17/h5-8,10,13-14,18-20,28H,3-4,9,12,23H2,1-2H3/p+1/t18-,19-,20-/m0/s1
InChIKeyULSALYGSRFWEPK-UFYCRDLUSA-O
MW410.50 g/mol
LogP0.27
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (PubChem CID 170955749) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
PubChem CID170955749
Molecular FormulaC22H28N5O3+
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c#[n+]cnc2)cc1
InChIInChI=1S/C22H27N5O3/c1-14(2)20(23)22(30)27-9-3-4-19(27)21(29)26-18(12-28)16-7-5-15(6-8-16)17-10-24-13-25-11-17/h5-8,10,13-14,18-20,28H,3-4,9,12,23H2,1-2H3/p+1/t18-,19-,20-/m0/s1
InChIKeyULSALYGSRFWEPK-UFYCRDLUSA-O
XLogP0.27
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
(2S)-N-[(1R)-1-[4-(5-chloropyridazin-4-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955516
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955810
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309838
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (CID 170955749) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c#[n+]cnc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
The InChIKey is ULSALYGSRFWEPK-UFYCRDLUSA-O. The full InChI is InChI=1S/C22H27N5O3/c1-14(2)20(23)22(30)27-9-3-4-19(27)21(29)26-18(12-28)16-7-5-15(6-8-16)17-10-24-13-25-11-17/h5-8,10,13-14,18-20,28H,3-4,9,12,23H2,1-2H3/p+1/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).