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

C25H46N3O6P — CID 54158468

IUPAC2-[[[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
SMILESCCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)Cn1c(O)cc(CC(C)C)c1O
InChIInChI=1S/C25H46N3O6P/c1-9-34-35(33,15-28-22(29)13-19(25(28)32)10-16(2)3)14-20(11-17(4)5)23(30)27-21(12-18(6)7)24(31)26-8/h13,16-18,20-21,29,32H,9-12,14-15H2,1-8H3,(H,26,31)(H,27,30)/t20?,21-,35?/m0/s1
InChIKeyOMSQFSGZIRKXSL-NYLBLVLFSA-N
MW515.63 g/mol
LogP4.31
Rot. Bonds15

About 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

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 (PubChem CID 54158468) has the molecular formula C25H46N3O6P and a molecular weight of 515.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[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
PubChem CID54158468
Molecular FormulaC25H46N3O6P
Molecular Weight515.63 g/mol
Exact Mass515.31
IUPAC Name2-[[[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
SMILESCCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)Cn1c(O)cc(CC(C)C)c1O
InChIInChI=1S/C25H46N3O6P/c1-9-34-35(33,15-28-22(29)13-19(25(28)32)10-16(2)3)14-20(11-17(4)5)23(30)27-21(12-18(6)7)24(31)26-8/h13,16-18,20-21,29,32H,9-12,14-15H2,1-8H3,(H,26,31)(H,27,30)/t20?,21-,35?/m0/s1
InChIKeyOMSQFSGZIRKXSL-NYLBLVLFSA-N
XLogP4.31
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145733
[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
(2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54573862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)Cn1c(O)cc(CC(C)C)c1O.
What is the InChIKey of 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?
The InChIKey is OMSQFSGZIRKXSL-NYLBLVLFSA-N. The full InChI is InChI=1S/C25H46N3O6P/c1-9-34-35(33,15-28-22(29)13-19(25(28)32)10-16(2)3)14-20(11-17(4)5)23(30)27-21(12-18(6)7)24(31)26-8/h13,16-18,20-21,29,32H,9-12,14-15H2,1-8H3,(H,26,31)(H,27,30)/t20?,21-,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.63 g/mol, XLogP of 4.31, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54158468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).