(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

C33H44N8O11 — CID 90967084

IUPAC(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C33H44N8O11/c1-21(42)38-25(19-29(45)35-10-9-23-7-8-27(43)28(44)18-23)33(50)39-24(17-22-5-3-2-4-6-22)32(49)40-26(20-30(46)47)31(48)36-11-13-51-15-16-52-14-12-37-41-34/h2-8,18,24-26,43-44H,9-17,19-20H2,1H3,(H,35,45)(H,36,48)(H,38,42)(H,39,50)(H,40,49)(H,46,47)/t24-,25+,26+/m1/s1
InChIKeyZCEVOAHBKXAFBD-ZNZIZOMTSA-N
MW728.76 g/mol
LogP-0.20
Rot. Bonds24

About (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 90967084) has the molecular formula C33H44N8O11 and a molecular weight of 728.76 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID90967084
Molecular FormulaC33H44N8O11
Molecular Weight728.76 g/mol
Exact Mass728.31
IUPAC Name(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C33H44N8O11/c1-21(42)38-25(19-29(45)35-10-9-23-7-8-27(43)28(44)18-23)33(50)39-24(17-22-5-3-2-4-6-22)32(49)40-26(20-30(46)47)31(48)36-11-13-51-15-16-52-14-12-37-41-34/h2-8,18,24-26,43-44H,9-17,19-20H2,1H3,(H,35,45)(H,36,48)(H,38,42)(H,39,50)(H,40,49)(H,46,47)/t24-,25+,26+/m1/s1
InChIKeyZCEVOAHBKXAFBD-ZNZIZOMTSA-N
XLogP-0.20
TPSA290.48 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 5-0.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid
CID 162010899
(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid
CID 159591541
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[2-(2-azidoethoxy)ethyl]-N'-[2-(1H-imidazol-4-yl)ethyl]butanediamide
CID 59562004
2-[2-(2-azidoethoxy)ethoxy]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 155649739
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate
CID 158015737
2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride
CID 159761442
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol
CID 123894027
benzyl (3S)-3-acetamido-4-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-4-(2-morpholin-4-ylethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 59561930
2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[2-(2-azidoethoxy)ethylamino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium
CID 59561914
(2S)-2-acetamido-N'-[2-(2-aminoethylamino)ethyl]-N-[(2R)-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 59561939
2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
CID 59482978
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid
CID 59562014

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid (CID 90967084) is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].
What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is ZCEVOAHBKXAFBD-ZNZIZOMTSA-N. The full InChI is InChI=1S/C33H44N8O11/c1-21(42)38-25(19-29(45)35-10-9-23-7-8-27(43)28(44)18-23)33(50)39-24(17-22-5-3-2-4-6-22)32(49)40-26(20-30(46)47)31(48)36-11-13-51-15-16-52-14-12-37-41-34/h2-8,18,24-26,43-44H,9-17,19-20H2,1H3,(H,35,45)(H,36,48)(H,38,42)(H,39,50)(H,40,49)(H,46,47)/t24-,25+,26+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid?
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 728.76 g/mol, XLogP of -0.20, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90967084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).