2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C25H40N6O14 — CID 21255821

IUPAC2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C25H40N6O14/c1-11(2)7-16(25(44)45)31-23(42)14(4-6-19(36)37)30-24(43)15(8-20(38)39)28-17(33)9-27-22(41)13(3-5-18(34)35)29-21(40)12(26)10-32/h11-16,32H,3-10,26H2,1-2H3,(H,27,41)(H,28,33)(H,29,40)(H,30,43)(H,31,42)(H,34,35)(H,36,37)(H,38,39)(H,44,45)
InChIKeyCLOMLWOCIDPIEH-UHFFFAOYSA-N
MW648.62 g/mol
LogP-4.30
Rot. Bonds22

About 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 21255821) has the molecular formula C25H40N6O14 and a molecular weight of 648.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID21255821
Molecular FormulaC25H40N6O14
Molecular Weight648.62 g/mol
Exact Mass648.26
IUPAC Name2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C25H40N6O14/c1-11(2)7-16(25(44)45)31-23(42)14(4-6-19(36)37)30-24(43)15(8-20(38)39)28-17(33)9-27-22(41)13(3-5-18(34)35)29-21(40)12(26)10-32/h11-16,32H,3-10,26H2,1-2H3,(H,27,41)(H,28,33)(H,29,40)(H,30,43)(H,31,42)(H,34,35)(H,36,37)(H,38,39)(H,44,45)
InChIKeyCLOMLWOCIDPIEH-UHFFFAOYSA-N
XLogP-4.30
TPSA340.95 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 5-4.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 101106623
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22696743
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 44814949
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18312388
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19018448
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265444
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22704973
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 11707041

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 21255821) is 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CLOMLWOCIDPIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O14/c1-11(2)7-16(25(44)45)31-23(42)14(4-6-19(36)37)30-24(43)15(8-20(38)39)28-17(33)9-27-22(41)13(3-5-18(34)35)29-21(40)12(26)10-32/h11-16,32H,3-10,26H2,1-2H3,(H,27,41)(H,28,33)(H,29,40)(H,30,43)(H,31,42)(H,34,35)(H,36,37)(H,38,39)(H,44,45).
What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 648.62 g/mol, XLogP of -4.30, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 21255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).