2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

C46H63N11O12SY — CID 91865381

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium

2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (PubChem CID 91865381) has the molecular formula C46H63N11O12SY and a molecular weight of 1083.05 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• PubChem CID: 91865381
• Molecular Formula: C46H63N11O12SY
• Molecular Weight: 1083.05 g/mol
• Exact Mass: 1082.34
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
• SMILES: CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[Y]
• InChI: InChI=1S/C46H63N11O12S.Y/c1-30-20-31(2)44(32(3)21-30)70(68,69)52-37(33(4)58)24-50-45(67)36-25-57(38-22-34(6-7-35(38)43(36)66)23-51-46-48-9-10-49-46)11-5-8-47-39(59)26-53-12-14-54(27-40(60)61)16-18-56(29-42(64)65)19-17-55(15-13-53)28-41(62)63;/h6-7,9-10,20-22,25,37,52H,5,8,11-19,23-24,26-29H2,1-4H3,(H,47,59)(H,50,67)(H,60,61)(H,62,63)(H,64,65)(H2,48,49,51);/t37-;/m0./s1
• InChIKey: NIMQRDAKKQAOBL-JFRIYMKVSA-N
• XLogP: -0.09
• TPSA: 309.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.05
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium (CID 91865381) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.[Y].

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

The InChIKey is NIMQRDAKKQAOBL-JFRIYMKVSA-N. The full InChI is InChI=1S/C46H63N11O12S.Y/c1-30-20-31(2)44(32(3)21-30)70(68,69)52-37(33(4)58)24-50-45(67)36-25-57(38-22-34(6-7-35(38)43(36)66)23-51-46-48-9-10-49-46)11-5-8-47-39(59)26-53-12-14-54(27-40(60)61)16-18-56(29-42(64)65)19-17-55(15-13-53)28-41(62)63;/h6-7,9-10,20-22,25,37,52H,5,8,11-19,23-24,26-29H2,1-4H3,(H,47,59)(H,50,67)(H,60,61)(H,62,63)(H,64,65)(H2,48,49,51);/t37-;/m0./s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium?

2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium has a molecular weight of 1083.05 g/mol, XLogP of -0.09, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium is sourced from PubChem (CID 91865381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).