2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid

C29H45N3O8 — CID 71028505

IUPAC2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCOC(=O)NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)OCCCCO
InChIInChI=1S/C29H45N3O8/c1-2-20-40-29(38)30-17-7-6-13-23(31-24(27(35)36)16-15-22-11-4-3-5-12-22)26(34)32-18-10-14-25(32)28(37)39-21-9-8-19-33/h3-5,11-12,23-25,31,33H,2,6-10,13-21H2,1H3,(H,30,38)(H,35,36)
InChIKeyHMYIPVPYHMIXGM-UHFFFAOYSA-N
MW563.69 g/mol
LogP2.64
Rot. Bonds19

About 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid

2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 71028505) has the molecular formula C29H45N3O8 and a molecular weight of 563.69 g/mol. Its IUPAC name is 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID71028505
Molecular FormulaC29H45N3O8
Molecular Weight563.69 g/mol
Exact Mass563.32
IUPAC Name2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
SMILESCCCOC(=O)NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)OCCCCO
InChIInChI=1S/C29H45N3O8/c1-2-20-40-29(38)30-17-7-6-13-23(31-24(27(35)36)16-15-22-11-4-3-5-12-22)26(34)32-18-10-14-25(32)28(37)39-21-9-8-19-33/h3-5,11-12,23-25,31,33H,2,6-10,13-21H2,1H3,(H,30,38)(H,35,36)
InChIKeyHMYIPVPYHMIXGM-UHFFFAOYSA-N
XLogP2.64
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 58862195
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 54578189
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 89202777
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid (CID 71028505) is 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid is CCCOC(=O)NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)OCCCCO.
What is the InChIKey of 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is HMYIPVPYHMIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O8/c1-2-20-40-29(38)30-17-7-6-13-23(31-24(27(35)36)16-15-22-11-4-3-5-12-22)26(34)32-18-10-14-25(32)28(37)39-21-9-8-19-33/h3-5,11-12,23-25,31,33H,2,6-10,13-21H2,1H3,(H,30,38)(H,35,36).
What are the key properties of 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid?
2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 563.69 g/mol, XLogP of 2.64, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 71028505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).