2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid

C28H38N6O10 — CID 10145730

IUPAC2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C28H38N6O10/c1-15(25(41)30-13-24(39)40)31-23(38)12-29-26(42)22-11-19(37)14-34(22)28(44)21-4-3-9-33(21)27(43)20(32-16(2)35)10-17-5-7-18(36)8-6-17/h5-8,15,19-22,36-37H,3-4,9-14H2,1-2H3,(H,29,42)(H,30,41)(H,31,38)(H,32,35)(H,39,40)/t15-,19+,20-,21-,22-/m0/s1
InChIKeyHEMAVWUNYJDCIY-YYERIDGHSA-N
MW618.64 g/mol
LogP-2.79
Rot. Bonds12

About 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 10145730) has the molecular formula C28H38N6O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
PubChem CID10145730
Molecular FormulaC28H38N6O10
Molecular Weight618.64 g/mol
Exact Mass618.26
IUPAC Name2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C28H38N6O10/c1-15(25(41)30-13-24(39)40)31-23(38)12-29-26(42)22-11-19(37)14-34(22)28(44)21-4-3-9-33(21)27(43)20(32-16(2)35)10-17-5-7-18(36)8-6-17/h5-8,15,19-22,36-37H,3-4,9-14H2,1-2H3,(H,29,42)(H,30,41)(H,31,38)(H,32,35)(H,39,40)/t15-,19+,20-,21-,22-/m0/s1
InChIKeyHEMAVWUNYJDCIY-YYERIDGHSA-N
XLogP-2.79
TPSA234.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 5-2.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

1-[(2R)-1-[2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 134692760
2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 5490906
(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10438090
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175691249
(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10209743
2-[[(2S,4R)-4-hydroxy-1-[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 176730567
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 146265240
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10280651
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18265603
(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175987555
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 100946272

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid (CID 10145730) is 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The InChIKey is HEMAVWUNYJDCIY-YYERIDGHSA-N. The full InChI is InChI=1S/C28H38N6O10/c1-15(25(41)30-13-24(39)40)31-23(38)12-29-26(42)22-11-19(37)14-34(22)28(44)21-4-3-9-33(21)27(43)20(32-16(2)35)10-17-5-7-18(36)8-6-17/h5-8,15,19-22,36-37H,3-4,9-14H2,1-2H3,(H,29,42)(H,30,41)(H,31,38)(H,32,35)(H,39,40)/t15-,19+,20-,21-,22-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 618.64 g/mol, XLogP of -2.79, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 10145730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).