2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H32N6O6 — CID 22705283

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H32N6O6/c1-12(2)7-15(24)21(32)27-11-20(31)28-17(9-19(25)30)22(33)29-18(23(34)35)8-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,26H,7-9,11,24H2,1-2H3,(H2,25,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyNIAPETOHUJLXDR-UHFFFAOYSA-N
MW488.55 g/mol
LogP-0.87
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22705283) has the molecular formula C23H32N6O6 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22705283
Molecular FormulaC23H32N6O6
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H32N6O6/c1-12(2)7-15(24)21(32)27-11-20(31)28-17(9-19(25)30)22(33)29-18(23(34)35)8-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,26H,7-9,11,24H2,1-2H3,(H2,25,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
InChIKeyNIAPETOHUJLXDR-UHFFFAOYSA-N
XLogP-0.87
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703400
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22655221
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653092
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22705574
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301185
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943063
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19945191
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22659000
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 22705559
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18231599
2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18704432
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22705283) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NIAPETOHUJLXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6/c1-12(2)7-15(24)21(32)27-11-20(31)28-17(9-19(25)30)22(33)29-18(23(34)35)8-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,26H,7-9,11,24H2,1-2H3,(H2,25,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 488.55 g/mol, XLogP of -0.87, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22705283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).