(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide

C20H29N3O4 — CID 3075751

IUPAC(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C20H29N3O4/c1-2-3-4-7-18(25)23-12-5-6-17(23)20(27)22-16(19(21)26)13-14-8-10-15(24)11-9-14/h8-11,16-17,24H,2-7,12-13H2,1H3,(H2,21,26)(H,22,27)/t16-,17-/m0/s1
InChIKeyZURZNROGUUVCMD-IRXDYDNUSA-N
MW375.47 g/mol
LogP1.48
Rot. Bonds9

About (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (PubChem CID 3075751) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
PubChem CID3075751
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C20H29N3O4/c1-2-3-4-7-18(25)23-12-5-6-17(23)20(27)22-16(19(21)26)13-14-8-10-15(24)11-9-14/h8-11,16-17,24H,2-7,12-13H2,1H3,(H2,21,26)(H,22,27)/t16-,17-/m0/s1
InChIKeyZURZNROGUUVCMD-IRXDYDNUSA-N
XLogP1.48
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.48
H-Bond Donors ≤ 53
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)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (CID 3075751) is (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
The InChIKey is ZURZNROGUUVCMD-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-3-4-7-18(25)23-12-5-6-17(23)20(27)22-16(19(21)26)13-14-8-10-15(24)11-9-14/h8-11,16-17,24H,2-7,12-13H2,1H3,(H2,21,26)(H,22,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 3075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).