4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C20H25N5O7 — CID 18491541

IUPAC4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N5O7/c21-8-16(26)24-15(7-11-9-22-13-4-2-1-3-12(11)13)20(32)25-14(5-6-17(27)28)19(31)23-10-18(29)30/h1-4,9,14-15,22H,5-8,10,21H2,(H,23,31)(H,24,26)(H,25,32)(H,27,28)(H,29,30)
InChIKeyJUQUTDITAASUTC-UHFFFAOYSA-N
MW447.45 g/mol
LogP-1.30
Rot. Bonds12

About 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18491541) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID18491541
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESNCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N5O7/c21-8-16(26)24-15(7-11-9-22-13-4-2-1-3-12(11)13)20(32)25-14(5-6-17(27)28)19(31)23-10-18(29)30/h1-4,9,14-15,22H,5-8,10,21H2,(H,23,31)(H,24,26)(H,25,32)(H,27,28)(H,29,30)
InChIKeyJUQUTDITAASUTC-UHFFFAOYSA-N
XLogP-1.30
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18489406
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18491481
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18491547
5-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304636
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetic acid
CID 18491441
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71408077
4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 18486968
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944311
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18491439
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18487081
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18491552

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18491541) is 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is JUQUTDITAASUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7/c21-8-16(26)24-15(7-11-9-22-13-4-2-1-3-12(11)13)20(32)25-14(5-6-17(27)28)19(31)23-10-18(29)30/h1-4,9,14-15,22H,5-8,10,21H2,(H,23,31)(H,24,26)(H,25,32)(H,27,28)(H,29,30).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 447.45 g/mol, XLogP of -1.30, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18491541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).