4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C21H27N7O7 — CID 22659000

IUPAC4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C21H27N7O7/c22-12(6-16(23)29)19(32)28-14(5-10-8-25-13-4-2-1-3-11(10)13)20(33)26-9-18(31)27-15(21(34)35)7-17(24)30/h1-4,8,12,14-15,25H,5-7,9,22H2,(H2,23,29)(H2,24,30)(H,26,33)(H,27,31)(H,28,32)(H,34,35)
InChIKeyXKKWOBLLLFASLW-UHFFFAOYSA-N
MW489.49 g/mol
LogP-3.04
Rot. Bonds13

About 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22659000) has the molecular formula C21H27N7O7 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID22659000
Molecular FormulaC21H27N7O7
Molecular Weight489.49 g/mol
Exact Mass489.20
IUPAC Name4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C21H27N7O7/c22-12(6-16(23)29)19(32)28-14(5-10-8-25-13-4-2-1-3-11(10)13)20(33)26-9-18(31)27-15(21(34)35)7-17(24)30/h1-4,8,12,14-15,25H,5-7,9,22H2,(H2,23,29)(H2,24,30)(H,26,33)(H,27,31)(H,28,32)(H,34,35)
InChIKeyXKKWOBLLLFASLW-UHFFFAOYSA-N
XLogP-3.04
TPSA252.59 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 5-3.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253446
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18309185
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22703400
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18231599
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 25006932
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
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-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18744056
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22705283
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 19942991
4-amino-2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]-4-oxobutanoic acid
CID 19942194
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
CID 22699518

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is XKKWOBLLLFASLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O7/c22-12(6-16(23)29)19(32)28-14(5-10-8-25-13-4-2-1-3-11(10)13)20(33)26-9-18(31)27-15(21(34)35)7-17(24)30/h1-4,8,12,14-15,25H,5-7,9,22H2,(H2,23,29)(H2,24,30)(H,26,33)(H,27,31)(H,28,32)(H,34,35).
What are the key properties of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 489.49 g/mol, XLogP of -3.04, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22659000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).