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

C23H42N3O6P — CID 54145733

IUPAC[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-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@H](CC(C)C)CP(=O)(O)Cn1c(O)cc(CC(C)C)c1O
InChIInChI=1S/C23H42N3O6P/c1-14(2)8-17-11-20(27)26(23(17)30)13-33(31,32)12-18(9-15(3)4)21(28)25-19(10-16(5)6)22(29)24-7/h11,14-16,18-19,27,30H,8-10,12-13H2,1-7H3,(H,24,29)(H,25,28)(H,31,32)/t18-,19+/m1/s1
InChIKeyOEGAJCIVQYBXHR-MOPGFXCFSA-N
MW487.58 g/mol
LogP3.26
Rot. Bonds13

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

[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 54145733) has the molecular formula C23H42N3O6P and a molecular weight of 487.58 g/mol. Its IUPAC name is [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID54145733
Molecular FormulaC23H42N3O6P
Molecular Weight487.58 g/mol
Exact Mass487.28
IUPAC Name[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-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@H](CC(C)C)CP(=O)(O)Cn1c(O)cc(CC(C)C)c1O
InChIInChI=1S/C23H42N3O6P/c1-14(2)8-17-11-20(27)26(23(17)30)13-33(31,32)12-18(9-15(3)4)21(28)25-19(10-16(5)6)22(29)24-7/h11,14-16,18-19,27,30H,8-10,12-13H2,1-7H3,(H,24,29)(H,25,28)(H,31,32)/t18-,19+/m1/s1
InChIKeyOEGAJCIVQYBXHR-MOPGFXCFSA-N
XLogP3.26
TPSA140.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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
[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145732
[2,5-Dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145734
2-[[[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 54158468
(2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54573862
2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide
CID 90934104
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
CID 90984788
N-[2-[acetyl(methyl)amino]ethyl]-4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanamide
CID 91231638
2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 123714541

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 54145733) is [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-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@H](CC(C)C)CP(=O)(O)Cn1c(O)cc(CC(C)C)c1O.
What is the InChIKey of [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is OEGAJCIVQYBXHR-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H42N3O6P/c1-14(2)8-17-11-20(27)26(23(17)30)13-33(31,32)12-18(9-15(3)4)21(28)25-19(10-16(5)6)22(29)24-7/h11,14-16,18-19,27,30H,8-10,12-13H2,1-7H3,(H,24,29)(H,25,28)(H,31,32)/t18-,19+/m1/s1.
What are the key properties of [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 487.58 g/mol, XLogP of 3.26, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 54145733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).