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

About 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

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 (PubChem CID 171639686) has the molecular formula C29H58N6O8 and a molecular weight of 618.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	171639686
Molecular Formula	C29H58N6O8
Molecular Weight	618.82 g/mol
Exact Mass	618.43
IUPAC Name	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
SMILES	CC.CCCCNC(=O)CCCCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CO
InChI	InChI=1S/C26H50N6O6.C2H6.CH2O2/c1-3-5-10-27-23(33)9-7-6-8-11-28-24(34)20-30-14-12-29(4-2)13-15-31(21-25(35)36)18-19-32(17-16-30)22-26(37)38;1-2;2-1-3/h3-22H2,1-2H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38);1-2H3;1H,(H,2,3)
InChIKey	YNFMMRPIZIXIQV-UHFFFAOYSA-N
XLogP	0.72
TPSA	183.06 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.CCCCNC(=O)CCCCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=CO.

What is the InChIKey of 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?

The InChIKey is YNFMMRPIZIXIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O6.C2H6.CH2O2/c1-3-5-10-27-23(33)9-7-6-8-11-28-24(34)20-30-14-12-29(4-2)13-15-31(21-25(35)36)18-19-32(17-16-30)22-26(37)38;1-2;2-1-3/h3-22H2,1-2H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38);1-2H3;1H,(H,2,3).

What are the key properties of 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?

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 has a molecular weight of 618.82 g/mol, XLogP of 0.72, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171639686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).