N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide

C22H34N6O6 — CID 170598183

IUPACN-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESCNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C22H34N6O6/c1-13(2)8-16(21(33)25-10-18(23)30)27-20(32)12-26-22(34)17(28-19(31)11-24-3)9-14-4-6-15(29)7-5-14/h4-7,13,16-17,24,29H,8-12H2,1-3H3,(H2,23,30)(H,25,33)(H,26,34)(H,27,32)(H,28,31)/t16?,17-/m0/s1
InChIKeyMOPBPBCLOGSYOW-DJNXLDHESA-N
MW478.55 g/mol
LogP-2.11
Rot. Bonds14

About N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide

N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide (PubChem CID 170598183) has the molecular formula C22H34N6O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
PubChem CID170598183
Molecular FormulaC22H34N6O6
Molecular Weight478.55 g/mol
Exact Mass478.25
IUPAC NameN-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESCNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C22H34N6O6/c1-13(2)8-16(21(33)25-10-18(23)30)27-20(32)12-26-22(34)17(28-19(31)11-24-3)9-14-4-6-15(29)7-5-14/h4-7,13,16-17,24,29H,8-12H2,1-3H3,(H2,23,30)(H,25,33)(H,26,34)(H,27,32)(H,28,31)/t16?,17-/m0/s1
InChIKeyMOPBPBCLOGSYOW-DJNXLDHESA-N
XLogP-2.11
TPSA191.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 5-2.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175804762
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18301677
3-amino-4-[[1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250653
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71417658
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 91758394
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
CID 102333216
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
4-amino-5-[[1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696751
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 139391104
acetic acid;(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 73354737

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide (CID 170598183) is N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide is CNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide?
The InChIKey is MOPBPBCLOGSYOW-DJNXLDHESA-N. The full InChI is InChI=1S/C22H34N6O6/c1-13(2)8-16(21(33)25-10-18(23)30)27-20(32)12-26-22(34)17(28-19(31)11-24-3)9-14-4-6-15(29)7-5-14/h4-7,13,16-17,24,29H,8-12H2,1-3H3,(H2,23,30)(H,25,33)(H,26,34)(H,27,32)(H,28,31)/t16?,17-/m0/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide?
N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide has a molecular weight of 478.55 g/mol, XLogP of -2.11, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 170598183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).