(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C37H52N6O8 — CID 12049754

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C37H52N6O8/c1-22(2)18-28(34(47)40-29(20-24-10-7-6-8-11-24)35(48)43-17-9-12-30(43)37(50)51)39-31(45)21-42(5)36(49)32(23(3)4)41-33(46)27(38)19-25-13-15-26(44)16-14-25/h6-8,10-11,13-16,22-23,27-30,32,44H,9,12,17-21,38H2,1-5H3,(H,39,45)(H,40,47)(H,41,46)(H,50,51)/t27-,28-,29-,30-,32-/m0/s1
InChIKeyUNDAZNCRMPKIBY-ANQBNUITSA-N
MW708.86 g/mol
LogP1.20
Rot. Bonds17

About (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12049754) has the molecular formula C37H52N6O8 and a molecular weight of 708.86 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12049754
Molecular FormulaC37H52N6O8
Molecular Weight708.86 g/mol
Exact Mass708.38
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C37H52N6O8/c1-22(2)18-28(34(47)40-29(20-24-10-7-6-8-11-24)35(48)43-17-9-12-30(43)37(50)51)39-31(45)21-42(5)36(49)32(23(3)4)41-33(46)27(38)19-25-13-15-26(44)16-14-25/h6-8,10-11,13-16,22-23,27-30,32,44H,9,12,17-21,38H2,1-5H3,(H,39,45)(H,40,47)(H,41,46)(H,50,51)/t27-,28-,29-,30-,32-/m0/s1
InChIKeyUNDAZNCRMPKIBY-ANQBNUITSA-N
XLogP1.20
TPSA211.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049747
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18301805
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19953796
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19951599
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
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-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19951998

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 12049754) is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UNDAZNCRMPKIBY-ANQBNUITSA-N. The full InChI is InChI=1S/C37H52N6O8/c1-22(2)18-28(34(47)40-29(20-24-10-7-6-8-11-24)35(48)43-17-9-12-30(43)37(50)51)39-31(45)21-42(5)36(49)32(23(3)4)41-33(46)27(38)19-25-13-15-26(44)16-14-25/h6-8,10-11,13-16,22-23,27-30,32,44H,9,12,17-21,38H2,1-5H3,(H,39,45)(H,40,47)(H,41,46)(H,50,51)/t27-,28-,29-,30-,32-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 708.86 g/mol, XLogP of 1.20, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12049754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).