(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid

C21H33N7O5 — CID 57395674

IUPAC(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H](CNC(=O)Nc2ncccn2)NC1=O)C(=O)O
InChIInChI=1S/C21H33N7O5/c1-12(2)8-15(18(30)31)26-17(29)16(9-13(3)4)28-11-14(25-21(28)33)10-24-20(32)27-19-22-6-5-7-23-19/h5-7,12-16H,8-11H2,1-4H3,(H,25,33)(H,26,29)(H,30,31)(H2,22,23,24,27,32)/t14-,15+,16+/m1/s1
InChIKeyGYWITFBNYNAQIH-PMPSAXMXSA-N
MW463.54 g/mol
LogP1.02
Rot. Bonds11

About (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid (PubChem CID 57395674) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid
PubChem CID57395674
Molecular FormulaC21H33N7O5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H](CNC(=O)Nc2ncccn2)NC1=O)C(=O)O
InChIInChI=1S/C21H33N7O5/c1-12(2)8-15(18(30)31)26-17(29)16(9-13(3)4)28-11-14(25-21(28)33)10-24-20(32)27-19-22-6-5-7-23-19/h5-7,12-16H,8-11H2,1-4H3,(H,25,33)(H,26,29)(H,30,31)(H2,22,23,24,27,32)/t14-,15+,16+/m1/s1
InChIKeyGYWITFBNYNAQIH-PMPSAXMXSA-N
XLogP1.02
TPSA165.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid (CID 57395674) is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H](CNC(=O)Nc2ncccn2)NC1=O)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid?
The InChIKey is GYWITFBNYNAQIH-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H33N7O5/c1-12(2)8-15(18(30)31)26-17(29)16(9-13(3)4)28-11-14(25-21(28)33)10-24-20(32)27-19-22-6-5-7-23-19/h5-7,12-16H,8-11H2,1-4H3,(H,25,33)(H,26,29)(H,30,31)(H2,22,23,24,27,32)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid has a molecular weight of 463.54 g/mol, XLogP of 1.02, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 57395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).