(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C31H53N5O9 — CID 515256

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)CC(=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(C)(C)C
InChIInChI=1S/C31H53N5O9/c1-8-19(9-2)15-23(37)35-26(31(5,6)7)29(43)33-20(16-24(38)36-12-10-11-13-36)27(41)32-21(17-25(39)40)28(42)34-22(30(44)45)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,32,41)(H,33,43)(H,34,42)(H,35,37)(H,39,40)(H,44,45)/t20-,21-,22-,26+/m0/s1
InChIKeyWWMSUBWBUOUIQP-OYSWMMLKSA-N
MW639.79 g/mol
LogP1.42
Rot. Bonds18

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 515256) has the molecular formula C31H53N5O9 and a molecular weight of 639.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]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)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID515256
Molecular FormulaC31H53N5O9
Molecular Weight639.79 g/mol
Exact Mass639.38
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)CC(=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(C)(C)C
InChIInChI=1S/C31H53N5O9/c1-8-19(9-2)15-23(37)35-26(31(5,6)7)29(43)33-20(16-24(38)36-12-10-11-13-36)27(41)32-21(17-25(39)40)28(42)34-22(30(44)45)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,32,41)(H,33,43)(H,34,42)(H,35,37)(H,39,40)(H,44,45)/t20-,21-,22-,26+/m0/s1
InChIKeyWWMSUBWBUOUIQP-OYSWMMLKSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]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)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 515256) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]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)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]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)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)CC(=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(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WWMSUBWBUOUIQP-OYSWMMLKSA-N. The full InChI is InChI=1S/C31H53N5O9/c1-8-19(9-2)15-23(37)35-26(31(5,6)7)29(43)33-20(16-24(38)36-12-10-11-13-36)27(41)32-21(17-25(39)40)28(42)34-22(30(44)45)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,32,41)(H,33,43)(H,34,42)(H,35,37)(H,39,40)(H,44,45)/t20-,21-,22-,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 639.79 g/mol, XLogP of 1.42, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(3-ethylpentanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).