(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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Related Compounds

(2S,5R)-5-(4-((2-Fluorophenyl)methoxy)phenyl)-2-pyrrolidinecarboxamide
CID 16046068
Tiropramide
CID 42262
KH064
CID 446400
(2S)-N-[(1S,2R)-3-[[(3S,6S)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 461280
6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
CID 23644581
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
Paecilodepsipeptide A
CID 16216414
GW-559090
CID 9809516
Tyr-Pro-Phe
CID 4670740
Tiropramide Hydrochloride
CID 134448
Fengycin C
CID 5491283
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723

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).