(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide

C23H41N5O5 — CID 166958869

IUPAC(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCC(C)(NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C23H41N5O5/c1-9-23(7,26-15(4)29)20(32)25-16(13-14(2)3)18(30)27-22(5,6)21(33)28-12-10-11-17(28)19(31)24-8/h14,16-17H,9-13H2,1-8H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)/t16-,17-,23?/m0/s1
InChIKeyXPRDJTPITGDKOG-UYHNVOLQSA-N
MW467.61 g/mol
LogP0.45
Rot. Bonds10

About (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 166958869) has the molecular formula C23H41N5O5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID166958869
Molecular FormulaC23H41N5O5
Molecular Weight467.61 g/mol
Exact Mass467.31
IUPAC Name(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCC(C)(NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C23H41N5O5/c1-9-23(7,26-15(4)29)20(32)25-16(13-14(2)3)18(30)27-22(5,6)21(33)28-12-10-11-17(28)19(31)24-8/h14,16-17H,9-13H2,1-8H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)/t16-,17-,23?/m0/s1
InChIKeyXPRDJTPITGDKOG-UYHNVOLQSA-N
XLogP0.45
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-acetamido-2-methylbutanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
CID 85203678
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
CID 10441540
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CID 101205720
2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
CID 139584944
2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 85106437
(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-1-[2-[[2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CID 162975951
2-[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
CID 163093632
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pentanediamide
CID 163064597
2-[[2-[[2-[[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 163093937
1-acetyl-N-[1-[2-[[1-[[1-[[1-[[3-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide
CID 163150269
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediamide
CID 171348846
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 11040560

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide (CID 166958869) is (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide is CCC(C)(NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XPRDJTPITGDKOG-UYHNVOLQSA-N. The full InChI is InChI=1S/C23H41N5O5/c1-9-23(7,26-15(4)29)20(32)25-16(13-14(2)3)18(30)27-22(5,6)21(33)28-12-10-11-17(28)19(31)24-8/h14,16-17H,9-13H2,1-8H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)/t16-,17-,23?/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[(2-acetamido-2-methylbutanoyl)amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166958869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).