(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C21H37N3O5 — CID 15927644

IUPAC(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCCCC1CCNCC1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37N3O5/c1-3-29-21(28)17(8-5-4-7-16-10-12-22-13-11-16)23-15(2)19(25)24-14-6-9-18(24)20(26)27/h15-18,22-23H,3-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1
InChIKeyVOZHNBSRXOGQLD-SZMVWBNQSA-N
MW411.54 g/mol
LogP1.53
Rot. Bonds11

About (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15927644) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID15927644
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCCCC1CCNCC1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37N3O5/c1-3-29-21(28)17(8-5-4-7-16-10-12-22-13-11-16)23-15(2)19(25)24-14-6-9-18(24)20(26)27/h15-18,22-23H,3-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1
InChIKeyVOZHNBSRXOGQLD-SZMVWBNQSA-N
XLogP1.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Perindopril Erbumine
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CID 4169159
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 40466996
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CID 72941688
Acremolide D
CID 24853813
Orbutopril
CID 20055347
Acremolide C
CID 44448134
(2S,3aS,7aS)-1-[(2S)-2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 46705390
1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,7aS)-
CID 16050168
Lisinopril specified impurity F
CID 71587933
H-Cha-Lys-Pro-OH
CID 11383916

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15927644) is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCCCC1CCNCC1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VOZHNBSRXOGQLD-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-3-29-21(28)17(8-5-4-7-16-10-12-22-13-11-16)23-15(2)19(25)24-14-6-9-18(24)20(26)27/h15-18,22-23H,3-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15927644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).