(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)

C51H73FLuN10O17S+3 — CID 71493945

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+) (PubChem CID 71493945) has the molecular formula C51H73FLuN10O17S+3 and a molecular weight of 1324.23 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+).

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
• PubChem CID: 71493945
• Molecular Formula: C51H73FLuN10O17S+3
• Molecular Weight: 1324.23 g/mol
• Exact Mass: 1323.43
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O.[Lu+3]
• InChI: InChI=1S/C51H73FN10O17S.Lu/c52-35-12-8-34(9-13-35)27-40(47(74)53-18-5-3-6-38(48(75)76)57-50(79)58-39(49(77)78)16-17-42(64)65)56-41(63)7-2-1-4-19-54-51(80)55-36-14-10-33(11-15-36)26-37-28-61(31-45(70)71)23-22-59(29-43(66)67)20-21-60(30-44(68)69)24-25-62(37)32-46(72)73;/h8-15,37-40H,1-7,16-32H2,(H,53,74)(H,56,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,54,55,80)(H2,57,58,79);/q;+3/t37?,38-,39-,40-;/m0./s1
• InChIKey: LBEOLSSSCYJWOH-MIVVAVGZSA-N
• XLogP: 0.23
• TPSA: 397.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.23
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+) (CID 71493945) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+).

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+) is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O.[Lu+3].

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

The InChIKey is LBEOLSSSCYJWOH-MIVVAVGZSA-N. The full InChI is InChI=1S/C51H73FN10O17S.Lu/c52-35-12-8-34(9-13-35)27-40(47(74)53-18-5-3-6-38(48(75)76)57-50(79)58-39(49(77)78)16-17-42(64)65)56-41(63)7-2-1-4-19-54-51(80)55-36-14-10-33(11-15-36)26-37-28-61(31-45(70)71)23-22-59(29-43(66)67)20-21-60(30-44(68)69)24-25-62(37)32-46(72)73;/h8-15,37-40H,1-7,16-32H2,(H,53,74)(H,56,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,54,55,80)(H2,57,58,79);/q;+3/t37?,38-,39-,40-;/m0./s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+) has a molecular weight of 1324.23 g/mol, XLogP of 0.23, 33 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+) is sourced from PubChem (CID 71493945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).