(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C29H39N7O13 — CID 11262516

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H39N7O13/c30-16(7-8-23(40)41)25(44)32-13-22(39)33-17(11-21(31)38)26(45)34-18(12-24(42)43)27(46)35-19(10-14-3-5-15(37)6-4-14)28(47)36-9-1-2-20(36)29(48)49/h3-6,16-20,37H,1-2,7-13,30H2,(H2,31,38)(H,32,44)(H,33,39)(H,34,45)(H,35,46)(H,40,41)(H,42,43)(H,48,49)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyHZBOBDGGLKAYRU-HVTWWXFQSA-N
MW693.67 g/mol
LogP-3.88
Rot. Bonds19

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11262516) has the molecular formula C29H39N7O13 and a molecular weight of 693.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11262516
Molecular FormulaC29H39N7O13
Molecular Weight693.67 g/mol
Exact Mass693.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H39N7O13/c30-16(7-8-23(40)41)25(44)32-13-22(39)33-17(11-21(31)38)26(45)34-18(12-24(42)43)27(46)35-19(10-14-3-5-15(37)6-4-14)28(47)36-9-1-2-20(36)29(48)49/h3-6,16-20,37H,1-2,7-13,30H2,(H2,31,38)(H,32,44)(H,33,39)(H,34,45)(H,35,46)(H,40,41)(H,42,43)(H,48,49)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyHZBOBDGGLKAYRU-HVTWWXFQSA-N
XLogP-3.88
TPSA337.95 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.67
LogP ≤ 5-3.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18265603
1-[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18478339
(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 24771679
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18487103
(2R)-1-[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71419917
(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742280
(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11388247
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 10148326
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18481129
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 11262516) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HZBOBDGGLKAYRU-HVTWWXFQSA-N. The full InChI is InChI=1S/C29H39N7O13/c30-16(7-8-23(40)41)25(44)32-13-22(39)33-17(11-21(31)38)26(45)34-18(12-24(42)43)27(46)35-19(10-14-3-5-15(37)6-4-14)28(47)36-9-1-2-20(36)29(48)49/h3-6,16-20,37H,1-2,7-13,30H2,(H2,31,38)(H,32,44)(H,33,39)(H,34,45)(H,35,46)(H,40,41)(H,42,43)(H,48,49)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 693.67 g/mol, XLogP of -3.88, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11262516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).