(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C47H79N9O13 — CID 10306785

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIInChI=1S/C47H79N9O13/c1-23(2)17-31(48)40(61)50-33(19-25(5)6)42(63)55-37(28(10)58)45(66)49-27(9)39(60)54-36(22-57)44(65)52-32(18-24(3)4)41(62)51-34(20-26(7)8)43(64)56-38(29(11)59)46(67)53-35(47(68)69)21-30-15-13-12-14-16-30/h12-16,23-29,31-38,57-59H,17-22,48H2,1-11H3,(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,67)(H,54,60)(H,55,63)(H,56,64)(H,68,69)/t27-,28+,29+,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyVEIFDPXRKOXCFM-DPUKYRJBSA-N
MW978.20 g/mol
LogP-1.52
Rot. Bonds30

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10306785) has the molecular formula C47H79N9O13 and a molecular weight of 978.20 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
PubChem CID10306785
Molecular FormulaC47H79N9O13
Molecular Weight978.20 g/mol
Exact Mass977.58
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIInChI=1S/C47H79N9O13/c1-23(2)17-31(48)40(61)50-33(19-25(5)6)42(63)55-37(28(10)58)45(66)49-27(9)39(60)54-36(22-57)44(65)52-32(18-24(3)4)41(62)51-34(20-26(7)8)43(64)56-38(29(11)59)46(67)53-35(47(68)69)21-30-15-13-12-14-16-30/h12-16,23-29,31-38,57-59H,17-22,48H2,1-11H3,(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,67)(H,54,60)(H,55,63)(H,56,64)(H,68,69)/t27-,28+,29+,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyVEIFDPXRKOXCFM-DPUKYRJBSA-N
XLogP-1.52
TPSA356.81 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.20
LogP ≤ 5-1.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18300608
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18299554
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253202
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22656402
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22703576
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299875
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22652409
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18298623
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18300353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 10306785) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VEIFDPXRKOXCFM-DPUKYRJBSA-N. The full InChI is InChI=1S/C47H79N9O13/c1-23(2)17-31(48)40(61)50-33(19-25(5)6)42(63)55-37(28(10)58)45(66)49-27(9)39(60)54-36(22-57)44(65)52-32(18-24(3)4)41(62)51-34(20-26(7)8)43(64)56-38(29(11)59)46(67)53-35(47(68)69)21-30-15-13-12-14-16-30/h12-16,23-29,31-38,57-59H,17-22,48H2,1-11H3,(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,67)(H,54,60)(H,55,63)(H,56,64)(H,68,69)/t27-,28+,29+,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 978.20 g/mol, XLogP of -1.52, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10306785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).