(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C26H44N6O9 — CID 515259

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NCC(=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
InChIInChI=1S/C26H44N6O9/c1-5-16(6-2)28-26(41)27-14-20(33)29-17(12-21(34)32-9-7-8-10-32)23(37)30-18(13-22(35)36)24(38)31-19(25(39)40)11-15(3)4/h15-19H,5-14H2,1-4H3,(H,29,33)(H,30,37)(H,31,38)(H,35,36)(H,39,40)(H2,27,28,41)/t17-,18-,19-/m0/s1
InChIKeyIUEUCSCRAIFQMM-FHWLQOOXSA-N
MW584.67 g/mol
LogP-0.45
Rot. Bonds17

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 515259) has the molecular formula C26H44N6O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID515259
Molecular FormulaC26H44N6O9
Molecular Weight584.67 g/mol
Exact Mass584.32
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NCC(=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
InChIInChI=1S/C26H44N6O9/c1-5-16(6-2)28-26(41)27-14-20(33)29-17(12-21(34)32-9-7-8-10-32)23(37)30-18(13-22(35)36)24(38)31-19(25(39)40)11-15(3)4/h15-19H,5-14H2,1-4H3,(H,29,33)(H,30,37)(H,31,38)(H,35,36)(H,39,40)(H2,27,28,41)/t17-,18-,19-/m0/s1
InChIKeyIUEUCSCRAIFQMM-FHWLQOOXSA-N
XLogP-0.45
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 5-0.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-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)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 515259) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)NC(=O)NCC(=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.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IUEUCSCRAIFQMM-FHWLQOOXSA-N. The full InChI is InChI=1S/C26H44N6O9/c1-5-16(6-2)28-26(41)27-14-20(33)29-17(12-21(34)32-9-7-8-10-32)23(37)30-18(13-22(35)36)24(38)31-19(25(39)40)11-15(3)4/h15-19H,5-14H2,1-4H3,(H,29,33)(H,30,37)(H,31,38)(H,35,36)(H,39,40)(H2,27,28,41)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 584.67 g/mol, XLogP of -0.45, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).