(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride

C18H26FN3O4 — CID 142833416

IUPAC(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride
SMILESC=CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1CC1)C(=O)F
InChIInChI=1S/C18H26FN3O4/c1-3-11(2)16(17(19)25)21-18(26)13-5-4-8-22(13)15(24)10-20-14(23)9-12-6-7-12/h3,11-13,16H,1,4-10H2,2H3,(H,20,23)(H,21,26)/t11?,13-,16+/m0/s1
InChIKeyQAQASIDHTPLQFX-GRLMSTMOSA-N
MW367.42 g/mol
LogP0.70
Rot. Bonds9

About (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride

(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride (PubChem CID 142833416) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride
PubChem CID142833416
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride
SMILESC=CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1CC1)C(=O)F
InChIInChI=1S/C18H26FN3O4/c1-3-11(2)16(17(19)25)21-18(26)13-5-4-8-22(13)15(24)10-20-14(23)9-12-6-7-12/h3,11-13,16H,1,4-10H2,2H3,(H,20,23)(H,21,26)/t11?,13-,16+/m0/s1
InChIKeyQAQASIDHTPLQFX-GRLMSTMOSA-N
XLogP0.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride?
The IUPAC name of (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride (CID 142833416) is (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride.
What is the SMILES notation for (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride?
The canonical SMILES for (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride is C=CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1CC1)C(=O)F.
What is the InChIKey of (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride?
The InChIKey is QAQASIDHTPLQFX-GRLMSTMOSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-3-11(2)16(17(19)25)21-18(26)13-5-4-8-22(13)15(24)10-20-14(23)9-12-6-7-12/h3,11-13,16H,1,4-10H2,2H3,(H,20,23)(H,21,26)/t11?,13-,16+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride?
(2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride has a molecular weight of 367.42 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl fluoride is sourced from PubChem (CID 142833416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).