2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H47N5O6 — CID 162270859

IUPAC2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)CCCCCNC(=O)C(C)C)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H47N5O6/c1-4-27-10-12-29(19-23(32)33)16-14-28(15-17-30(13-11-27)20-24(34)35)18-22(31)8-6-5-7-9-26-25(36)21(2)3/h21H,4-20H2,1-3H3,(H,26,36)(H,32,33)(H,34,35)
InChIKeyWYDXLPGSMJCXIN-UHFFFAOYSA-N
MW513.68 g/mol
LogP0.30
Rot. Bonds14

About 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162270859) has the molecular formula C25H47N5O6 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID162270859
Molecular FormulaC25H47N5O6
Molecular Weight513.68 g/mol
Exact Mass513.35
IUPAC Name2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)CCCCCNC(=O)C(C)C)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H47N5O6/c1-4-27-10-12-29(19-23(32)33)16-14-28(15-17-30(13-11-27)20-24(34)35)18-22(31)8-6-5-7-9-26-25(36)21(2)3/h21H,4-20H2,1-3H3,(H,26,36)(H,32,33)(H,34,35)
InChIKeyWYDXLPGSMJCXIN-UHFFFAOYSA-N
XLogP0.30
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639687
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid
CID 171639686
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
(2S)-2-[[(1S)-5-[[8-[[9-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-8-oxononyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 123981693
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
2-ethyl-N-[5-(4-ethylpiperazin-1-yl)pentyl]butanamide
CID 110441795
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
2-(4-ethylpiperazin-1-yl)-N-pentylacetamide
CID 108995511

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162270859) is 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)CCCCCNC(=O)C(C)C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WYDXLPGSMJCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O6/c1-4-27-10-12-29(19-23(32)33)16-14-28(15-17-30(13-11-27)20-24(34)35)18-22(31)8-6-5-7-9-26-25(36)21(2)3/h21H,4-20H2,1-3H3,(H,26,36)(H,32,33)(H,34,35).
What are the key properties of 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 513.68 g/mol, XLogP of 0.30, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-ethyl-10-[7-(2-methylpropanoylamino)-2-oxoheptyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162270859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).