2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+)

C54H77LuN13O17S2+3 — CID 59893883

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+)

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+) (PubChem CID 59893883) has the molecular formula C54H77LuN13O17S2+3 and a molecular weight of 1419.38 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+)
• PubChem CID: 59893883
• Molecular Formula: C54H77LuN13O17S2+3
• Molecular Weight: 1419.38 g/mol
• Exact Mass: 1418.44
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+)
• SMILES: CC[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(C)=O)c(=O)c2ccc(CNCc3ncc[nH]3)cc21.[Lu+3]
• InChI: InChI=1S/C54H77N13O17S2.Lu/c1-6-41(60-46(69)29-63-14-16-64(30-47(70)71)18-20-66(32-49(74)75)21-19-65(17-15-63)31-48(72)73)54(79)61-43(33-85(80,81)82)53(78)58-10-7-13-67-28-40(50(76)39-9-8-38(24-44(39)67)25-55-27-45-56-11-12-57-45)52(77)59-26-42(37(5)68)62-86(83,84)51-35(3)22-34(2)23-36(51)4;/h8-9,11-12,22-24,28,41-43,55,62H,6-7,10,13-21,25-27,29-33H2,1-5H3,(H,56,57)(H,58,78)(H,59,77)(H,60,69)(H,61,79)(H,70,71)(H,72,73)(H,74,75)(H,80,81,82);/q;+3/t41-,42-,43-;/m0./s1
• InChIKey: XAUIZNUCVFZBDZ-ARVAQWSCSA-N
• XLogP: -2.15
• TPSA: 421.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.38
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+) (CID 59893883) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+).

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

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+) is CC[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(C)=O)c(=O)c2ccc(CNCc3ncc[nH]3)cc21.[Lu+3].

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

The InChIKey is XAUIZNUCVFZBDZ-ARVAQWSCSA-N. The full InChI is InChI=1S/C54H77N13O17S2.Lu/c1-6-41(60-46(69)29-63-14-16-64(30-47(70)71)18-20-66(32-49(74)75)21-19-65(17-15-63)31-48(72)73)54(79)61-43(33-85(80,81)82)53(78)58-10-7-13-67-28-40(50(76)39-9-8-38(24-44(39)67)25-55-27-45-56-11-12-57-45)52(77)59-26-42(37(5)68)62-86(83,84)51-35(3)22-34(2)23-36(51)4;/h8-9,11-12,22-24,28,41-43,55,62H,6-7,10,13-21,25-27,29-33H2,1-5H3,(H,56,57)(H,58,78)(H,59,77)(H,60,69)(H,61,79)(H,70,71)(H,72,73)(H,74,75)(H,80,81,82);/q;+3/t41-,42-,43-;/m0./s1.

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

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+) has a molecular weight of 1419.38 g/mol, XLogP of -2.15, 30 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[[(2R)-1-[3-[7-[(1H-imidazol-2-ylmethylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium(3+) is sourced from PubChem (CID 59893883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).