3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C23H31N5O7 — CID 18486153

IUPAC3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H31N5O7/c1-12(2)7-16(27-22(33)17(9-20(30)31)26-19(29)10-24)21(32)28-18(23(34)35)8-13-11-25-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,25H,7-10,24H2,1-2H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35)
InChIKeySSPGRTNCODOMCY-UHFFFAOYSA-N
MW489.53 g/mol
LogP-0.27
Rot. Bonds13

About 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18486153) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18486153
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H31N5O7/c1-12(2)7-16(27-22(33)17(9-20(30)31)26-19(29)10-24)21(32)28-18(23(34)35)8-13-11-25-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,25H,7-10,24H2,1-2H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35)
InChIKeySSPGRTNCODOMCY-UHFFFAOYSA-N
XLogP-0.27
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18491484
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487594
3-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18491498
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18491642
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18491503
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 101385267
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18298689

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18486153) is 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SSPGRTNCODOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-12(2)7-16(27-22(33)17(9-20(30)31)26-19(29)10-24)21(32)28-18(23(34)35)8-13-11-25-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,25H,7-10,24H2,1-2H3,(H,26,29)(H,27,33)(H,28,32)(H,30,31)(H,34,35).
What are the key properties of 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 489.53 g/mol, XLogP of -0.27, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).