(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide

C23H28N4O4 — CID 57037527

IUPAC(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide
SMILESCNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CN)c1ccc(NO)cc1)n1c(O)ccc1O
InChIInChI=1S/C23H28N4O4/c1-25-22(30)23(13-16-5-3-2-4-6-16,27-20(28)11-12-21(27)29)14-18(15-24)17-7-9-19(26-31)10-8-17/h2-12,18,26,28-29,31H,13-15,24H2,1H3,(H,25,30)/t18-,23+/m0/s1
InChIKeyFMFPRPYGSJJTMV-FDDCHVKYSA-N
MW424.50 g/mol
LogP2.52
Rot. Bonds9

About (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide

(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide (PubChem CID 57037527) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide.

Molecular Properties

Compound Name(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide
PubChem CID57037527
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide
SMILESCNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CN)c1ccc(NO)cc1)n1c(O)ccc1O
InChIInChI=1S/C23H28N4O4/c1-25-22(30)23(13-16-5-3-2-4-6-16,27-20(28)11-12-21(27)29)14-18(15-24)17-7-9-19(26-31)10-8-17/h2-12,18,26,28-29,31H,13-15,24H2,1H3,(H,25,30)/t18-,23+/m0/s1
InChIKeyFMFPRPYGSJJTMV-FDDCHVKYSA-N
XLogP2.52
TPSA132.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(7-fluoronaphthalen-1-yl)methyl]-2,5-dihydroxypyrrol-1-yl]-N-hydroxy-3-[4-(hydroxyamino)phenyl]propanamide
CID 56991824
2-[3-[(6-fluoronaphthalen-1-yl)methyl]-2,5-dihydroxypyrrol-1-yl]-N-hydroxy-3-[4-(hydroxyamino)phenyl]propanamide
CID 57187509
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 91074867
N-[2-(diethylamino)ethyl]-4-(2,5-dihydroxypyrrol-1-yl)benzamide
CID 91585382
2-amino-N-[2,5-dihydroxy-1-[2-(hydroxyamino)-2-oxoethyl]pyrrol-3-yl]-3-phenylpropanamide
CID 123273604
4-[2-(2,5-dihydroxypyrrol-1-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 178410690
3-(2,5-dihydroxypyrrol-1-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 178410757
4-[(2,5-dihydroxypyrrol-1-yl)methyl]-N-(2-phenylpropyl)benzamide
CID 178410557
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-piperidin-4-ylphenyl)acetamide
CID 53874435
(2S)-3-[2-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]phenyl]-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)propanamide
CID 54098677
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-piperidin-4-ylphenyl)propanamide
CID 54165128
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 54328517

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide?
The IUPAC name of (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide (CID 57037527) is (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide.
What is the SMILES notation for (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide?
The canonical SMILES for (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide is CNC(=O)[C@@](Cc1ccccc1)(C[C@@H](CN)c1ccc(NO)cc1)n1c(O)ccc1O.
What is the InChIKey of (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide?
The InChIKey is FMFPRPYGSJJTMV-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-25-22(30)23(13-16-5-3-2-4-6-16,27-20(28)11-12-21(27)29)14-18(15-24)17-7-9-19(26-31)10-8-17/h2-12,18,26,28-29,31H,13-15,24H2,1H3,(H,25,30)/t18-,23+/m0/s1.
What are the key properties of (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide?
(2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide has a molecular weight of 424.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-amino-2-benzyl-2-(2,5-dihydroxypyrrol-1-yl)-4-[4-(hydroxyamino)phenyl]-N-methylpentanamide is sourced from PubChem (CID 57037527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).