(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C30H39N7O9 — CID 57186733

IUPAC(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C30H39N7O9/c1-33-20(12-18-8-10-19(38)11-9-18)28(43)35-21(14-24(31)39)27(42)34-16-26(41)37(2)23(13-17-6-4-3-5-7-17)29(44)36-22(30(45)46)15-25(32)40/h3-11,20-23,33,38H,12-16H2,1-2H3,(H2,31,39)(H2,32,40)(H,34,42)(H,35,43)(H,36,44)(H,45,46)/t20-,21+,22+,23-/m0/s1
InChIKeyWRFVFXHYPQGJCX-AFXVXQJMSA-N
MW641.68 g/mol
LogP-2.49
Rot. Bonds18

About (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 57186733) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID57186733
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC Name(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESCN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C30H39N7O9/c1-33-20(12-18-8-10-19(38)11-9-18)28(43)35-21(14-24(31)39)27(42)34-16-26(41)37(2)23(13-17-6-4-3-5-7-17)29(44)36-22(30(45)46)15-25(32)40/h3-11,20-23,33,38H,12-16H2,1-2H3,(H2,31,39)(H2,32,40)(H,34,42)(H,35,43)(H,36,44)(H,45,46)/t20-,21+,22+,23-/m0/s1
InChIKeyWRFVFXHYPQGJCX-AFXVXQJMSA-N
XLogP-2.49
TPSA263.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-2.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-N-[(2R)-1-[[2-[methyl-[(2S)-1-(3-methylsulfanylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70587204
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18232090
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18223386
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 11422778
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489915
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750345
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 57186733) is (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WRFVFXHYPQGJCX-AFXVXQJMSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-33-20(12-18-8-10-19(38)11-9-18)28(43)35-21(14-24(31)39)27(42)34-16-26(41)37(2)23(13-17-6-4-3-5-7-17)29(44)36-22(30(45)46)15-25(32)40/h3-11,20-23,33,38H,12-16H2,1-2H3,(H2,31,39)(H2,32,40)(H,34,42)(H,35,43)(H,36,44)(H,45,46)/t20-,21+,22+,23-/m0/s1.
What are the key properties of (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 641.68 g/mol, XLogP of -2.49, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).