3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C26H45N7O11 — CID 23354941

IUPAC3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C26H45N7O11/c1-6-13(4)21(25(42)29-14(5)26(43)44)33-24(41)17(11-34)31-19(36)10-28-22(39)15(7-12(2)3)32-23(40)16(8-20(37)38)30-18(35)9-27/h12-17,21,34H,6-11,27H2,1-5H3,(H,28,39)(H,29,42)(H,30,35)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,43,44)
InChIKeyNVNYEIXNJVMWBQ-UHFFFAOYSA-N
MW631.68 g/mol
LogP-3.85
Rot. Bonds20

About 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 23354941) has the molecular formula C26H45N7O11 and a molecular weight of 631.68 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID23354941
Molecular FormulaC26H45N7O11
Molecular Weight631.68 g/mol
Exact Mass631.32
IUPAC Name3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(C)C(=O)O
InChIInChI=1S/C26H45N7O11/c1-6-13(4)21(25(42)29-14(5)26(43)44)33-24(41)17(11-34)31-19(36)10-28-22(39)15(7-12(2)3)32-23(40)16(8-20(37)38)30-18(35)9-27/h12-17,21,34H,6-11,27H2,1-5H3,(H,28,39)(H,29,42)(H,30,35)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,43,44)
InChIKeyNVNYEIXNJVMWBQ-UHFFFAOYSA-N
XLogP-3.85
TPSA295.45 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 5-3.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 163079207
3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18488981
3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345
4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22226349
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18486245
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 10079246
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 25158791
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18488500
2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 162844718
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 71356850

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 23354941) is 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NVNYEIXNJVMWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O11/c1-6-13(4)21(25(42)29-14(5)26(43)44)33-24(41)17(11-34)31-19(36)10-28-22(39)15(7-12(2)3)32-23(40)16(8-20(37)38)30-18(35)9-27/h12-17,21,34H,6-11,27H2,1-5H3,(H,28,39)(H,29,42)(H,30,35)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,43,44).
What are the key properties of 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 631.68 g/mol, XLogP of -3.85, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-4-[[1-[[2-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23354941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).