(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide

C45H59I3N4O8 — CID 159072036

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O.CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1.I.II
InChIInChI=1S/C26H32N2O4.C19H26N2O4.I2.HI/c1-19(25(30)28-17-9-14-24(28)20(2)29)27-23(16-15-21-10-5-3-6-11-21)26(31)32-18-22-12-7-4-8-13-22;1-13(18(23)21-12-6-9-17(21)14(2)22)20-16(19(24)25)11-10-15-7-4-3-5-8-15;1-2;/h3-8,10-13,19,23-24,27H,9,14-18H2,1-2H3;3-5,7-8,13,16-17,20H,6,9-12H2,1-2H3,(H,24,25);;1H/t19-,23-,24-;13-,16-,17-;;/m00../s1
InChIKeyYLJRRKSJMZTODS-YJCGJTMSSA-N
MW1164.70 g/mol
LogP7.31
Rot. Bonds18

About (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide

(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide (PubChem CID 159072036) has the molecular formula C45H59I3N4O8 and a molecular weight of 1164.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
PubChem CID159072036
Molecular FormulaC45H59I3N4O8
Molecular Weight1164.70 g/mol
Exact Mass1164.15
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O.CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1.I.II
InChIInChI=1S/C26H32N2O4.C19H26N2O4.I2.HI/c1-19(25(30)28-17-9-14-24(28)20(2)29)27-23(16-15-21-10-5-3-6-11-21)26(31)32-18-22-12-7-4-8-13-22;1-13(18(23)21-12-6-9-17(21)14(2)22)20-16(19(24)25)11-10-15-7-4-3-5-8-15;1-2;/h3-8,10-13,19,23-24,27H,9,14-18H2,1-2H3;3-5,7-8,13,16-17,20H,6,9-12H2,1-2H3,(H,24,25);;1H/t19-,23-,24-;13-,16-,17-;;/m00../s1
InChIKeyYLJRRKSJMZTODS-YJCGJTMSSA-N
XLogP7.31
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.70
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
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
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 88745757
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide (CID 159072036) is (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide is CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O.CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1.I.II.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide?
The InChIKey is YLJRRKSJMZTODS-YJCGJTMSSA-N. The full InChI is InChI=1S/C26H32N2O4.C19H26N2O4.I2.HI/c1-19(25(30)28-17-9-14-24(28)20(2)29)27-23(16-15-21-10-5-3-6-11-21)26(31)32-18-22-12-7-4-8-13-22;1-13(18(23)21-12-6-9-17(21)14(2)22)20-16(19(24)25)11-10-15-7-4-3-5-8-15;1-2;/h3-8,10-13,19,23-24,27H,9,14-18H2,1-2H3;3-5,7-8,13,16-17,20H,6,9-12H2,1-2H3,(H,24,25);;1H/t19-,23-,24-;13-,16-,17-;;/m00../s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide?
(2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide has a molecular weight of 1164.70 g/mol, XLogP of 7.31, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;benzyl (2S)-2-[[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;molecular iodine;hydroiodide is sourced from PubChem (CID 159072036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).