(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C21H37N4O7P — CID 54460483

IUPAC(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)Cn1c(O)cc(NC(C)=O)c1O
InChIInChI=1S/C21H37N4O7P/c1-12(2)7-15(19(28)24-16(8-13(3)4)20(29)22-6)10-33(31,32)11-25-18(27)9-17(21(25)30)23-14(5)26/h9,12-13,15-16,27,30H,7-8,10-11H2,1-6H3,(H,22,29)(H,23,26)(H,24,28)(H,31,32)/t15?,16-/m0/s1
InChIKeyXBGVMYYYQBZZJS-LYKKTTPLSA-N
MW488.52 g/mol
LogP2.02
Rot. Bonds12

About (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 54460483) has the molecular formula C21H37N4O7P and a molecular weight of 488.52 g/mol. Its IUPAC name is (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID54460483
Molecular FormulaC21H37N4O7P
Molecular Weight488.52 g/mol
Exact Mass488.24
IUPAC Name(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)Cn1c(O)cc(NC(C)=O)c1O
InChIInChI=1S/C21H37N4O7P/c1-12(2)7-15(19(28)24-16(8-13(3)4)20(29)22-6)10-33(31,32)11-25-18(27)9-17(21(25)30)23-14(5)26/h9,12-13,15-16,27,30H,7-8,10-11H2,1-6H3,(H,22,29)(H,23,26)(H,24,28)(H,31,32)/t15?,16-/m0/s1
InChIKeyXBGVMYYYQBZZJS-LYKKTTPLSA-N
XLogP2.02
TPSA169.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,5-dihydroxypyrrol-1-yl)methyl-methoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53648049
2-[[(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53755858
(2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54573862
Methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate
CID 90725969
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide
CID 91211338
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-N'-(2-hydroxyethyl)-2-methylbutanediamide
CID 91445769
3-[[3-[(2,5-Dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium
CID 91459227
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride
CID 174674787
2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride
CID 175264541
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
CID 174674788
2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
CID 175264542

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 54460483) is (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is CNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)Cn1c(O)cc(NC(C)=O)c1O.
What is the InChIKey of (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is XBGVMYYYQBZZJS-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H37N4O7P/c1-12(2)7-15(19(28)24-16(8-13(3)4)20(29)22-6)10-33(31,32)11-25-18(27)9-17(21(25)30)23-14(5)26/h9,12-13,15-16,27,30H,7-8,10-11H2,1-6H3,(H,22,29)(H,23,26)(H,24,28)(H,31,32)/t15?,16-/m0/s1.
What are the key properties of (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 488.52 g/mol, XLogP of 2.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 54460483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).