5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C17H25N7O8 — CID 22655377

IUPAC5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N7O8/c18-9(4-12(19)25)15(30)24-11(3-8-5-20-7-22-8)17(32)23-10(1-2-13(26)27)16(31)21-6-14(28)29/h5,7,9-11H,1-4,6,18H2,(H2,19,25)(H,20,22)(H,21,31)(H,23,32)(H,24,30)(H,26,27)(H,28,29)
InChIKeyDPBDBUOBNSUOBX-UHFFFAOYSA-N
MW455.43 g/mol
LogP-3.81
Rot. Bonds14

About 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 22655377) has the molecular formula C17H25N7O8 and a molecular weight of 455.43 g/mol. Its IUPAC name is 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID22655377
Molecular FormulaC17H25N7O8
Molecular Weight455.43 g/mol
Exact Mass455.18
IUPAC Name5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N7O8/c18-9(4-12(19)25)15(30)24-11(3-8-5-20-7-22-8)17(32)23-10(1-2-13(26)27)16(31)21-6-14(28)29/h5,7,9-11H,1-4,6,18H2,(H2,19,25)(H,20,22)(H,21,31)(H,23,32)(H,24,30)(H,26,27)(H,28,29)
InChIKeyDPBDBUOBNSUOBX-UHFFFAOYSA-N
XLogP-3.81
TPSA259.69 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 5-3.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249066
4-amino-5-[[1-[[4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265735
2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid
CID 22655373
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22656634
4-(carboxymethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18480024
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 22653040
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18257722
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22652244
2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18221341
2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18221261
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493996
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22655515

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 22655377) is 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is DPBDBUOBNSUOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O8/c18-9(4-12(19)25)15(30)24-11(3-8-5-20-7-22-8)17(32)23-10(1-2-13(26)27)16(31)21-6-14(28)29/h5,7,9-11H,1-4,6,18H2,(H2,19,25)(H,20,22)(H,21,31)(H,23,32)(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?
5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 455.43 g/mol, XLogP of -3.81, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22655377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).