(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H29N3O7 — CID 165366602

IUPAC(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C[C@H]1C(=O)O
InChIInChI=1S/C20H29N3O7/c1-20(2,3)30-19(29)23-12-13(11-14(23)18(27)28)21-15(24)7-5-4-6-10-22-16(25)8-9-17(22)26/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,21,24)(H,27,28)/t13-,14-/m0/s1
InChIKeyOHWNEZGWNYXENC-KBPBESRZSA-N
MW423.47 g/mol
LogP1.05
Rot. Bonds8

About (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 165366602) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID165366602
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C[C@H]1C(=O)O
InChIInChI=1S/C20H29N3O7/c1-20(2,3)30-19(29)23-12-13(11-14(23)18(27)28)21-15(24)7-5-4-6-10-22-16(25)8-9-17(22)26/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,21,24)(H,27,28)/t13-,14-/m0/s1
InChIKeyOHWNEZGWNYXENC-KBPBESRZSA-N
XLogP1.05
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 165366602) is (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OHWNEZGWNYXENC-KBPBESRZSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-20(2,3)30-19(29)23-12-13(11-14(23)18(27)28)21-15(24)7-5-4-6-10-22-16(25)8-9-17(22)26/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,21,24)(H,27,28)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165366602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).