6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid

C19H37N5O5S — CID 19997672

IUPAC6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H37N5O5S/c1-12(2)10-15(24-17(26)13(21)7-9-30-3)18(27)22-11-16(25)23-14(19(28)29)6-4-5-8-20/h12-15H,4-11,20-21H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyYBMHDMWLMKXDCG-UHFFFAOYSA-N
MW447.60 g/mol
LogP-0.59
Rot. Bonds16

About 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 19997672) has the molecular formula C19H37N5O5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
PubChem CID19997672
Molecular FormulaC19H37N5O5S
Molecular Weight447.60 g/mol
Exact Mass447.25
IUPAC Name6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C19H37N5O5S/c1-12(2)10-15(24-17(26)13(21)7-9-30-3)18(27)22-11-16(25)23-14(19(28)29)6-4-5-8-20/h12-15H,4-11,20-21H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyYBMHDMWLMKXDCG-UHFFFAOYSA-N
XLogP-0.59
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 53241486
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 19997612
4-amino-5-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696745
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18298579
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18303257
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18312388
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18310790
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18312069
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18306576

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid (CID 19997672) is 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid is CSCCC(N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is YBMHDMWLMKXDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S/c1-12(2)10-15(24-17(26)13(21)7-9-30-3)18(27)22-11-16(25)23-14(19(28)29)6-4-5-8-20/h12-15H,4-11,20-21H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29).
What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 447.60 g/mol, XLogP of -0.59, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 19997672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).