(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C34H48N6O10 — CID 10055515

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C34H48N6O10/c1-18(2)14-25(32(47)40-29(20(4)42)34(49)50)38-31(46)26(16-21-8-6-5-7-9-21)37-27(44)17-36-33(48)28(19(3)41)39-30(45)24(35)15-22-10-12-23(43)13-11-22/h5-13,18-20,24-26,28-29,41-43H,14-17,35H2,1-4H3,(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)/t19-,20-,24+,25+,26+,28-,29+/m1/s1
InChIKeyWJEFCEUSQYDJIF-XEAMQDCRSA-N
MW700.79 g/mol
LogP-1.55
Rot. Bonds19

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 10055515) has the molecular formula C34H48N6O10 and a molecular weight of 700.79 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID10055515
Molecular FormulaC34H48N6O10
Molecular Weight700.79 g/mol
Exact Mass700.34
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C34H48N6O10/c1-18(2)14-25(32(47)40-29(20(4)42)34(49)50)38-31(46)26(16-21-8-6-5-7-9-21)37-27(44)17-36-33(48)28(19(3)41)39-30(45)24(35)15-22-10-12-23(43)13-11-22/h5-13,18-20,24-26,28-29,41-43H,14-17,35H2,1-4H3,(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)/t19-,20-,24+,25+,26+,28-,29+/m1/s1
InChIKeyWJEFCEUSQYDJIF-XEAMQDCRSA-N
XLogP-1.55
TPSA269.51 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 5-1.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 10055515) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is WJEFCEUSQYDJIF-XEAMQDCRSA-N. The full InChI is InChI=1S/C34H48N6O10/c1-18(2)14-25(32(47)40-29(20(4)42)34(49)50)38-31(46)26(16-21-8-6-5-7-9-21)37-27(44)17-36-33(48)28(19(3)41)39-30(45)24(35)15-22-10-12-23(43)13-11-22/h5-13,18-20,24-26,28-29,41-43H,14-17,35H2,1-4H3,(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)/t19-,20-,24+,25+,26+,28-,29+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 700.79 g/mol, XLogP of -1.55, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 10055515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).