(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C34H42N8O8 — CID 50902458

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H42N8O8/c1-20(38-31(46)25(39-29(44)17-35)14-22-9-11-24(43)12-10-22)30(45)40-26(16-23-18-36-19-37-23)33(48)42-13-5-8-28(42)32(47)41-27(34(49)50)15-21-6-3-2-4-7-21/h2-4,6-7,9-12,18-20,25-28,43H,5,8,13-17,35H2,1H3,(H,36,37)(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H,49,50)/t20-,25-,26-,27-,28-/m0/s1
InChIKeyMOPLGQHXTWIRHR-NARHFVKUSA-N
MW690.76 g/mol
LogP-0.86
Rot. Bonds16

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 50902458) has the molecular formula C34H42N8O8 and a molecular weight of 690.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID50902458
Molecular FormulaC34H42N8O8
Molecular Weight690.76 g/mol
Exact Mass690.31
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H42N8O8/c1-20(38-31(46)25(39-29(44)17-35)14-22-9-11-24(43)12-10-22)30(45)40-26(16-23-18-36-19-37-23)33(48)42-13-5-8-28(42)32(47)41-27(34(49)50)15-21-6-3-2-4-7-21/h2-4,6-7,9-12,18-20,25-28,43H,5,8,13-17,35H2,1H3,(H,36,37)(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H,49,50)/t20-,25-,26-,27-,28-/m0/s1
InChIKeyMOPLGQHXTWIRHR-NARHFVKUSA-N
XLogP-0.86
TPSA248.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 5-0.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 134825648
2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488183
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902642
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19953476
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498232
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427221
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71445654
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742879
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25230219
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 172677508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 50902458) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MOPLGQHXTWIRHR-NARHFVKUSA-N. The full InChI is InChI=1S/C34H42N8O8/c1-20(38-31(46)25(39-29(44)17-35)14-22-9-11-24(43)12-10-22)30(45)40-26(16-23-18-36-19-37-23)33(48)42-13-5-8-28(42)32(47)41-27(34(49)50)15-21-6-3-2-4-7-21/h2-4,6-7,9-12,18-20,25-28,43H,5,8,13-17,35H2,1H3,(H,36,37)(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H,49,50)/t20-,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 690.76 g/mol, XLogP of -0.86, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 50902458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).