(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

C15H24N4O7 — CID 44560286

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-8(21)19-6-2-3-11(19)14(24)18-10(7-20)13(23)17-9(15(25)26)4-5-12(16)22/h9-11,20H,2-7H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKeyHPQBUPGLRXIKEL-DCAQKATOSA-N
MW372.38 g/mol
LogP-2.69
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 44560286) has the molecular formula C15H24N4O7 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID44560286
Molecular FormulaC15H24N4O7
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-8(21)19-6-2-3-11(19)14(24)18-10(7-20)13(23)17-9(15(25)26)4-5-12(16)22/h9-11,20H,2-7H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKeyHPQBUPGLRXIKEL-DCAQKATOSA-N
XLogP-2.69
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 44560286) is (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is HPQBUPGLRXIKEL-DCAQKATOSA-N. The full InChI is InChI=1S/C15H24N4O7/c1-8(21)19-6-2-3-11(19)14(24)18-10(7-20)13(23)17-9(15(25)26)4-5-12(16)22/h9-11,20H,2-7H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,25,26)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 372.38 g/mol, XLogP of -2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 44560286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).