2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C31H53N5O9 — CID 22211424

IUPAC2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NC(C(=O)CC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C31H53N5O9/c1-8-20(9-2)32-30(45)35-26(31(5,6)7)23(37)15-19(16-24(38)36-12-10-11-13-36)27(41)33-21(17-25(39)40)28(42)34-22(29(43)44)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,33,41)(H,34,42)(H,39,40)(H,43,44)(H2,32,35,45)
InChIKeyYENLCWWOFXIPIH-UHFFFAOYSA-N
MW639.79 g/mol
LogP2.05
Rot. Bonds18

About 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22211424) has the molecular formula C31H53N5O9 and a molecular weight of 639.79 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID22211424
Molecular FormulaC31H53N5O9
Molecular Weight639.79 g/mol
Exact Mass639.38
IUPAC Name2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NC(C(=O)CC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C31H53N5O9/c1-8-20(9-2)32-30(45)35-26(31(5,6)7)23(37)15-19(16-24(38)36-12-10-11-13-36)27(41)33-21(17-25(39)40)28(42)34-22(29(43)44)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,33,41)(H,34,42)(H,39,40)(H,43,44)(H2,32,35,45)
InChIKeyYENLCWWOFXIPIH-UHFFFAOYSA-N
XLogP2.05
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211447
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 515367
2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22211455
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
CID 515279
3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid
CID 22211459
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-(2-ethylbutanoylamino)-3-hydroxybutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 56657886
2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211436
2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211402
2-[[3-carboxy-2-[[4-cyclopentyl-2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211450
(2R)-2-[2-(azocan-1-yl)-2-oxoethyl]-4-methylpentanoic acid
CID 54139015
4-methyl-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]pentanoic acid
CID 61439871
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 502992

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 22211424) is 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)NC(=O)NC(C(=O)CC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YENLCWWOFXIPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5O9/c1-8-20(9-2)32-30(45)35-26(31(5,6)7)23(37)15-19(16-24(38)36-12-10-11-13-36)27(41)33-21(17-25(39)40)28(42)34-22(29(43)44)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,33,41)(H,34,42)(H,39,40)(H,43,44)(H2,32,35,45).
What are the key properties of 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 639.79 g/mol, XLogP of 2.05, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22211424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).