3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C25H39N5O7 — CID 18298816

IUPAC3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39N5O7/c1-15(2)12-17(27)22(33)28-18(10-6-7-11-26)23(34)29-19(14-21(31)32)24(35)30-20(25(36)37)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,26-27H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37)
InChIKeyJVBOGHYMILCTLN-UHFFFAOYSA-N
MW521.62 g/mol
LogP-0.25
Rot. Bonds17

About 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18298816) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID18298816
Molecular FormulaC25H39N5O7
Molecular Weight521.62 g/mol
Exact Mass521.28
IUPAC Name3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39N5O7/c1-15(2)12-17(27)22(33)28-18(10-6-7-11-26)23(34)29-19(14-21(31)32)24(35)30-20(25(36)37)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,26-27H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37)
InChIKeyJVBOGHYMILCTLN-UHFFFAOYSA-N
XLogP-0.25
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoic acid
CID 22703874
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
(3S)-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 70460093
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 18307520
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18741580
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18298816) is 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is JVBOGHYMILCTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O7/c1-15(2)12-17(27)22(33)28-18(10-6-7-11-26)23(34)29-19(14-21(31)32)24(35)30-20(25(36)37)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,26-27H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37).
What are the key properties of 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 521.62 g/mol, XLogP of -0.25, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18298816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).