2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid

C34H48N4O6 — CID 163153476

IUPAC2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)N(C)C(=O)C(NC(C)=O)C(C)CC)C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H48N4O6/c1-8-22(3)29(35-24(5)39)32(41)37(6)27(20-25-16-12-10-13-17-25)31(40)36-30(23(4)9-2)33(42)38(7)28(34(43)44)21-26-18-14-11-15-19-26/h10-19,22-23,27-30H,8-9,20-21H2,1-7H3,(H,35,39)(H,36,40)(H,43,44)
InChIKeyOFOXVNWTUKUNBI-UHFFFAOYSA-N
MW608.78 g/mol
LogP3.29
Rot. Bonds16

About 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 163153476) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID163153476
Molecular FormulaC34H48N4O6
Molecular Weight608.78 g/mol
Exact Mass608.36
IUPAC Name2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)N(C)C(=O)C(NC(C)=O)C(C)CC)C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H48N4O6/c1-8-22(3)29(35-24(5)39)32(41)37(6)27(20-25-16-12-10-13-17-25)31(40)36-30(23(4)9-2)33(42)38(7)28(34(43)44)21-26-18-14-11-15-19-26/h10-19,22-23,27-30H,8-9,20-21H2,1-7H3,(H,35,39)(H,36,40)(H,43,44)
InChIKeyOFOXVNWTUKUNBI-UHFFFAOYSA-N
XLogP3.29
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
CID 146637688
(2R)-N,3-dimethyl-2-(methylamino)-N-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide
CID 73331912
2-[[2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-indol-1-yl-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 75583337
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 11843768
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 38359873
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
CID 10765973
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid (CID 163153476) is 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)N(C)C(=O)C(NC(C)=O)C(C)CC)C(=O)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is OFOXVNWTUKUNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-8-22(3)29(35-24(5)39)32(41)37(6)27(20-25-16-12-10-13-17-25)31(40)36-30(23(4)9-2)33(42)38(7)28(34(43)44)21-26-18-14-11-15-19-26/h10-19,22-23,27-30H,8-9,20-21H2,1-7H3,(H,35,39)(H,36,40)(H,43,44).
What are the key properties of 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 608.78 g/mol, XLogP of 3.29, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 163153476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).