2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid

C17H28N4O6 — CID 71456012

IUPAC2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H28N4O6/c1-10(2)7-12(16(26)19-8-14(23)18-9-15(24)25)20-17(27)13-5-4-6-21(13)11(3)22/h10,12-13H,4-9H2,1-3H3,(H,18,23)(H,19,26)(H,20,27)(H,24,25)/t12-,13-/m0/s1
InChIKeyDNVPRVJXKWSYMH-STQMWFEESA-N
MW384.43 g/mol
LogP-1.15
Rot. Bonds9

About 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid (PubChem CID 71456012) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
PubChem CID71456012
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H28N4O6/c1-10(2)7-12(16(26)19-8-14(23)18-9-15(24)25)20-17(27)13-5-4-6-21(13)11(3)22/h10,12-13H,4-9H2,1-3H3,(H,18,23)(H,19,26)(H,20,27)(H,24,25)/t12-,13-/m0/s1
InChIKeyDNVPRVJXKWSYMH-STQMWFEESA-N
XLogP-1.15
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid (CID 71456012) is 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is DNVPRVJXKWSYMH-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N4O6/c1-10(2)7-12(16(26)19-8-14(23)18-9-15(24)25)20-17(27)13-5-4-6-21(13)11(3)22/h10,12-13H,4-9H2,1-3H3,(H,18,23)(H,19,26)(H,20,27)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 384.43 g/mol, XLogP of -1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 71456012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).