[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium

C36H54ClN7O5+2 — CID 91899418

IUPAC[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium
SMILESCC[C@@H](COC(=O)[C@H](CC(C)C)[NH2+]C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](CC(C)C)[NH2+]C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C36H52ClN7O5/c1-9-27(19-48-34(46)29(38-7)13-21(2)3)42-36-41-17-23(6)32(44-36)25-16-28(40-18-25)33(45)43-31(24-11-10-12-26(37)15-24)20-49-35(47)30(39-8)14-22(4)5/h10-12,15-18,21-22,27,29-31,38-40H,9,13-14,19-20H2,1-8H3,(H,43,45)(H,41,42,44)/p+2/t27-,29-,30-,31+/m0/s1
InChIKeyJAKKZMWZYHVWGP-MUFAAYGBSA-P
MW700.33 g/mol
LogP3.40
Rot. Bonds19

About [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium

[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium (PubChem CID 91899418) has the molecular formula C36H54ClN7O5+2 and a molecular weight of 700.33 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium
PubChem CID91899418
Molecular FormulaC36H54ClN7O5+2
Molecular Weight700.33 g/mol
Exact Mass699.39
IUPAC Name[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium
SMILESCC[C@@H](COC(=O)[C@H](CC(C)C)[NH2+]C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](CC(C)C)[NH2+]C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C36H52ClN7O5/c1-9-27(19-48-34(46)29(38-7)13-21(2)3)42-36-41-17-23(6)32(44-36)25-16-28(40-18-25)33(45)43-31(24-11-10-12-26(37)15-24)20-49-35(47)30(39-8)14-22(4)5/h10-12,15-18,21-22,27,29-31,38-40H,9,13-14,19-20H2,1-8H3,(H,43,45)(H,41,42,44)/p+2/t27-,29-,30-,31+/m0/s1
InChIKeyJAKKZMWZYHVWGP-MUFAAYGBSA-P
XLogP3.40
TPSA168.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.33
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The IUPAC name of [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium (CID 91899418) is [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium is CC[C@@H](COC(=O)[C@H](CC(C)C)[NH2+]C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@H](CC(C)C)[NH2+]C)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The InChIKey is JAKKZMWZYHVWGP-MUFAAYGBSA-P. The full InChI is InChI=1S/C36H52ClN7O5/c1-9-27(19-48-34(46)29(38-7)13-21(2)3)42-36-41-17-23(6)32(44-36)25-16-28(40-18-25)33(45)43-31(24-11-10-12-26(37)15-24)20-49-35(47)30(39-8)14-22(4)5/h10-12,15-18,21-22,27,29-31,38-40H,9,13-14,19-20H2,1-8H3,(H,43,45)(H,41,42,44)/p+2/t27-,29-,30-,31+/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium?
[(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium has a molecular weight of 700.33 g/mol, XLogP of 3.40, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-4-methyl-2-(methylazaniumyl)pentanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-methyl-1-oxopentan-2-yl]-methylazanium is sourced from PubChem (CID 91899418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).