4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C21H29N5O8 — CID 22697908

IUPAC4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O8/c22-13(6-9-17(28)29)19(32)26-15(10-12-4-2-1-3-5-12)21(34)25-14(7-8-16(23)27)20(33)24-11-18(30)31/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)
InChIKeyIKDBLYRPCOSUBE-UHFFFAOYSA-N
MW479.49 g/mol
LogP-2.14
Rot. Bonds15

About 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697908) has the molecular formula C21H29N5O8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22697908
Molecular FormulaC21H29N5O8
Molecular Weight479.49 g/mol
Exact Mass479.20
IUPAC Name4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O8/c22-13(6-9-17(28)29)19(32)26-15(10-12-4-2-1-3-5-12)21(34)25-14(7-8-16(23)27)20(33)24-11-18(30)31/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)
InChIKeyIKDBLYRPCOSUBE-UHFFFAOYSA-N
XLogP-2.14
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 5-2.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22657392
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18482042
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495
4-amino-5-[[1-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697651
5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18482055
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22697908) is 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IKDBLYRPCOSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O8/c22-13(6-9-17(28)29)19(32)26-15(10-12-4-2-1-3-5-12)21(34)25-14(7-8-16(23)27)20(33)24-11-18(30)31/h1-5,13-15H,6-11,22H2,(H2,23,27)(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31).
What are the key properties of 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 479.49 g/mol, XLogP of -2.14, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).