2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid

C24H43N5O8 — CID 166544505

IUPAC2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
SMILESCC(C)C(=O)NCCCCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H43N5O8/c1-18(2)23(35)26-9-5-3-4-8-25-20(30)7-6-19(24(36)37)29-14-12-27(16-21(31)32)10-11-28(13-15-29)17-22(33)34/h18-19H,3-17H2,1-2H3,(H,25,30)(H,26,35)(H,31,32)(H,33,34)(H,36,37)
InChIKeyZSWYWWRFTIUFDH-UHFFFAOYSA-N
MW529.64 g/mol
LogP-0.63
Rot. Bonds16

About 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid (PubChem CID 166544505) has the molecular formula C24H43N5O8 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
PubChem CID166544505
Molecular FormulaC24H43N5O8
Molecular Weight529.64 g/mol
Exact Mass529.31
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
SMILESCC(C)C(=O)NCCCCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H43N5O8/c1-18(2)23(35)26-9-5-3-4-8-25-20(30)7-6-19(24(36)37)29-14-12-27(16-21(31)32)10-11-28(13-15-29)17-22(33)34/h18-19H,3-17H2,1-2H3,(H,25,30)(H,26,35)(H,31,32)(H,33,34)(H,36,37)
InChIKeyZSWYWWRFTIUFDH-UHFFFAOYSA-N
XLogP-0.63
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2-hydrazinylethylamino)-5-oxopentanoic acid
CID 164874681
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 155414899
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162270859
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-[[5-[[(2S)-1-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174092097
2-[4,10-bis(carboxymethyl)-7-(1-carboxy-4-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxoheptanoic acid;yttrium
CID 155716047
2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 163887584
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid (CID 166544505) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid is CC(C)C(=O)NCCCCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid?
The InChIKey is ZSWYWWRFTIUFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O8/c1-18(2)23(35)26-9-5-3-4-8-25-20(30)7-6-19(24(36)37)29-14-12-27(16-21(31)32)10-11-28(13-15-29)17-22(33)34/h18-19H,3-17H2,1-2H3,(H,25,30)(H,26,35)(H,31,32)(H,33,34)(H,36,37).
What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid?
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid has a molecular weight of 529.64 g/mol, XLogP of -0.63, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166544505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).