2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid

C18H32N6O7 — CID 175827009

IUPAC2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C18H32N6O7/c1-9(2)5-12(19)18(31)24-11(4)17(30)21-6-13(25)20-7-14(26)23-10(3)16(29)22-8-15(27)28/h9-12H,5-8,19H2,1-4H3,(H,20,25)(H,21,30)(H,22,29)(H,23,26)(H,24,31)(H,27,28)/t10-,11-,12-/m0/s1
InChIKeyMYDWSSGVLAJKMJ-SRVKXCTJSA-N
MW444.49 g/mol
LogP-3.20
Rot. Bonds13

About 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 175827009) has the molecular formula C18H32N6O7 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
PubChem CID175827009
Molecular FormulaC18H32N6O7
Molecular Weight444.49 g/mol
Exact Mass444.23
IUPAC Name2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C18H32N6O7/c1-9(2)5-12(19)18(31)24-11(4)17(30)21-6-13(25)20-7-14(26)23-10(3)16(29)22-8-15(27)28/h9-12H,5-8,19H2,1-4H3,(H,20,25)(H,21,30)(H,22,29)(H,23,26)(H,24,31)(H,27,28)/t10-,11-,12-/m0/s1
InChIKeyMYDWSSGVLAJKMJ-SRVKXCTJSA-N
XLogP-3.20
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 5-3.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250
2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22705243
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
CID 18300872
(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
2-[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoic acid
CID 22008190
2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
CID 18254493
2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 71445113
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
2-amino-N-[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 20833007

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid (CID 175827009) is 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid is CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
The InChIKey is MYDWSSGVLAJKMJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H32N6O7/c1-9(2)5-12(19)18(31)24-11(4)17(30)21-6-13(25)20-7-14(26)23-10(3)16(29)22-8-15(27)28/h9-12H,5-8,19H2,1-4H3,(H,20,25)(H,21,30)(H,22,29)(H,23,26)(H,24,31)(H,27,28)/t10-,11-,12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 444.49 g/mol, XLogP of -3.20, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 175827009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).