(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane

C24H40N2O5 — CID 70599131

IUPAC(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane
SMILESCCOCC.C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H30N2O4.C4H10O/c1-12(18(24)22-4-2-3-16(22)19(25)26)21-17(23)11-20-8-13-5-14(9-20)7-15(6-13)10-20;1-3-5-4-2/h12-16H,2-11H2,1H3,(H,21,23)(H,25,26);3-4H2,1-2H3/t12-,13?,14?,15?,16-,20?;/m0./s1
InChIKeyDUHAVCQLENLAOQ-DOMKWXGFSA-N
MW436.59 g/mol
LogP3.22
Rot. Bonds7

About (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane

(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane (PubChem CID 70599131) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane
PubChem CID70599131
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane
SMILESCCOCC.C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H30N2O4.C4H10O/c1-12(18(24)22-4-2-3-16(22)19(25)26)21-17(23)11-20-8-13-5-14(9-20)7-15(6-13)10-20;1-3-5-4-2/h12-16H,2-11H2,1H3,(H,21,23)(H,25,26);3-4H2,1-2H3/t12-,13?,14?,15?,16-,20?;/m0./s1
InChIKeyDUHAVCQLENLAOQ-DOMKWXGFSA-N
XLogP3.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane?
The IUPAC name of (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane (CID 70599131) is (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane is CCOCC.C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane?
The InChIKey is DUHAVCQLENLAOQ-DOMKWXGFSA-N. The full InChI is InChI=1S/C20H30N2O4.C4H10O/c1-12(18(24)22-4-2-3-16(22)19(25)26)21-17(23)11-20-8-13-5-14(9-20)7-15(6-13)10-20;1-3-5-4-2/h12-16H,2-11H2,1H3,(H,21,23)(H,25,26);3-4H2,1-2H3/t12-,13?,14?,15?,16-,20?;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane?
(2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane has a molecular weight of 436.59 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-(1-adamantyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;ethoxyethane is sourced from PubChem (CID 70599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).