(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

C28H47N5O10 — CID 56657886

IUPAC(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
SMILESCCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C28H47N5O10/c1-6-17(7-2)24(38)32-23(16(5)34)27(41)30-18(13-21(35)33-10-8-9-11-33)25(39)29-19(14-22(36)37)26(40)31-20(28(42)43)12-15(3)4/h15-20,23,34H,6-14H2,1-5H3,(H,29,39)(H,30,41)(H,31,40)(H,32,38)(H,36,37)(H,42,43)/t16-,18+,19+,20+,23+/m1/s1
InChIKeyAYWDZABMXCQZIU-KNCYDQBVSA-N
MW613.71 g/mol
LogP-0.64
Rot. Bonds18

About (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

(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 (PubChem CID 56657886) has the molecular formula C28H47N5O10 and a molecular weight of 613.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56657886
Molecular FormulaC28H47N5O10
Molecular Weight613.71 g/mol
Exact Mass613.33
IUPAC Name(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
SMILESCCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C28H47N5O10/c1-6-17(7-2)24(38)32-23(16(5)34)27(41)30-18(13-21(35)33-10-8-9-11-33)25(39)29-19(14-22(36)37)26(40)31-20(28(42)43)12-15(3)4/h15-20,23,34H,6-14H2,1-5H3,(H,29,39)(H,30,41)(H,31,40)(H,32,38)(H,36,37)(H,42,43)/t16-,18+,19+,20+,23+/m1/s1
InChIKeyAYWDZABMXCQZIU-KNCYDQBVSA-N
XLogP-0.64
TPSA231.54 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 5-0.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-[[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
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
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
(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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18748762
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
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
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10213936
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is AYWDZABMXCQZIU-KNCYDQBVSA-N. The full InChI is InChI=1S/C28H47N5O10/c1-6-17(7-2)24(38)32-23(16(5)34)27(41)30-18(13-21(35)33-10-8-9-11-33)25(39)29-19(14-22(36)37)26(40)31-20(28(42)43)12-15(3)4/h15-20,23,34H,6-14H2,1-5H3,(H,29,39)(H,30,41)(H,31,40)(H,32,38)(H,36,37)(H,42,43)/t16-,18+,19+,20+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.71 g/mol, XLogP of -0.64, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56657886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).