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

C28H46N6O9 — CID 515261

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NC1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O
InChIInChI=1S/C28H46N6O9/c1-5-17(6-2)29-28(43)32-18-9-12-34(26(18)40)21(15-22(35)33-10-7-8-11-33)25(39)30-19(14-23(36)37)24(38)31-20(27(41)42)13-16(3)4/h16-21H,5-15H2,1-4H3,(H,30,39)(H,31,38)(H,36,37)(H,41,42)(H2,29,32,43)/t18?,19-,20-,21-/m0/s1
InChIKeyWPJOSDRKMMGXIN-KTYMLHDXSA-N
MW610.71 g/mol
LogP0.03
Rot. Bonds16

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

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 515261) has the molecular formula C28H46N6O9 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-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-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID515261
Molecular FormulaC28H46N6O9
Molecular Weight610.71 g/mol
Exact Mass610.33
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)NC1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O
InChIInChI=1S/C28H46N6O9/c1-5-17(6-2)29-28(43)32-18-9-12-34(26(18)40)21(15-22(35)33-10-7-8-11-33)25(39)30-19(14-23(36)37)24(38)31-20(27(41)42)13-16(3)4/h16-21H,5-15H2,1-4H3,(H,30,39)(H,31,38)(H,36,37)(H,41,42)(H2,29,32,43)/t18?,19-,20-,21-/m0/s1
InChIKeyWPJOSDRKMMGXIN-KTYMLHDXSA-N
XLogP0.03
TPSA214.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-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-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-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-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 515261) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-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-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-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-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)NC(=O)NC1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WPJOSDRKMMGXIN-KTYMLHDXSA-N. The full InChI is InChI=1S/C28H46N6O9/c1-5-17(6-2)29-28(43)32-18-9-12-34(26(18)40)21(15-22(35)33-10-7-8-11-33)25(39)30-19(14-23(36)37)24(38)31-20(27(41)42)13-16(3)4/h16-21H,5-15H2,1-4H3,(H,30,39)(H,31,38)(H,36,37)(H,41,42)(H2,29,32,43)/t18?,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 610.71 g/mol, XLogP of 0.03, 16 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)-4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).