(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid

C26H32N2O5 — CID 10389159

IUPAC(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-7-16-33-21-12-10-19(11-13-21)17-22(26(31)32)27-25(30)23-14-15-24(29)28(23)18-20-8-5-4-6-9-20/h4-6,8-13,22-23H,2-3,7,14-18H2,1H3,(H,27,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyHAHHIXSSNVIPTB-GOTSBHOMSA-N
MW452.55 g/mol
LogP3.56
Rot. Bonds12

About (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid (PubChem CID 10389159) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid
PubChem CID10389159
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-7-16-33-21-12-10-19(11-13-21)17-22(26(31)32)27-25(30)23-14-15-24(29)28(23)18-20-8-5-4-6-9-20/h4-6,8-13,22-23H,2-3,7,14-18H2,1H3,(H,27,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyHAHHIXSSNVIPTB-GOTSBHOMSA-N
XLogP3.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid (CID 10389159) is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid is CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid?
The InChIKey is HAHHIXSSNVIPTB-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-3-7-16-33-21-12-10-19(11-13-21)17-22(26(31)32)27-25(30)23-14-15-24(29)28(23)18-20-8-5-4-6-9-20/h4-6,8-13,22-23H,2-3,7,14-18H2,1H3,(H,27,30)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid?
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid has a molecular weight of 452.55 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-pentoxyphenyl)propanoic acid is sourced from PubChem (CID 10389159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).