2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H48N6O6 — CID 171639410

IUPAC2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)c1ccc(NC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H48N6O6/c1-3-5-6-7-12-30-29(41)24-8-10-25(11-9-24)31-26(36)21-33-15-13-32(4-2)14-16-34(22-27(37)38)19-20-35(18-17-33)23-28(39)40/h8-11H,3-7,12-23H2,1-2H3,(H,30,41)(H,31,36)(H,37,38)(H,39,40)
InChIKeyHOOVFLUYPYCQJW-UHFFFAOYSA-N
MW576.74 g/mol
LogP1.35
Rot. Bonds14

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639410) has the molecular formula C29H48N6O6 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171639410
Molecular FormulaC29H48N6O6
Molecular Weight576.74 g/mol
Exact Mass576.36
IUPAC Name2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCNC(=O)c1ccc(NC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H48N6O6/c1-3-5-6-7-12-30-29(41)24-8-10-25(11-9-24)31-26(36)21-33-15-13-32(4-2)14-16-34(22-27(37)38)19-20-35(18-17-33)23-28(39)40/h8-11H,3-7,12-23H2,1-2H3,(H,30,41)(H,31,36)(H,37,38)(H,39,40)
InChIKeyHOOVFLUYPYCQJW-UHFFFAOYSA-N
XLogP1.35
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 51.35
H-Bond Donors ≤ 54
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)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
N-hexyl-4-(propanoylamino)benzamide
CID 17257310
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-hexylacetamide
CID 8804929
4-(butanoylamino)-N-hexylbenzamide
CID 3934901
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639408
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
CID 131885807
CID 131885807
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 39182729
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639410) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCNC(=O)c1ccc(NC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HOOVFLUYPYCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O6/c1-3-5-6-7-12-30-29(41)24-8-10-25(11-9-24)31-26(36)21-33-15-13-32(4-2)14-16-34(22-27(37)38)19-20-35(18-17-33)23-28(39)40/h8-11H,3-7,12-23H2,1-2H3,(H,30,41)(H,31,36)(H,37,38)(H,39,40).
What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 576.74 g/mol, XLogP of 1.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).