(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium

C52H79LuN9O13S — CID 162301414

About (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium

(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium (PubChem CID 162301414) has the molecular formula C52H79LuN9O13S and a molecular weight of 1245.29 g/mol. Its IUPAC name is (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium.

Molecular Properties

• Compound Name: (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium
• PubChem CID: 162301414
• Molecular Formula: C52H79LuN9O13S
• Molecular Weight: 1245.29 g/mol
• Exact Mass: 1244.49
• IUPAC Name: (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.[Lu]
• InChI: InChI=1S/C51H79N9O11S.CO2.Lu/c1-3-57-26-28-58(4-2)35-42(60(37-47(66)67)31-30-59(29-27-57)36-46(64)65)33-39-19-21-41(22-20-39)55-51(72)54-24-11-6-9-16-43(61)34-40(32-38-14-7-5-8-15-38)48(68)52-23-12-10-17-44(49(69)70)56-50(71)53-25-13-18-45(62)63;2-1-3;/h5,7-8,14-15,19-22,40,42,44H,3-4,6,9-13,16-18,23-37H2,1-2H3,(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,53,56,71)(H2,54,55,72);;/t40-,42?,44+;;/m1../s1
• InChIKey: OXMBJPJSFRUPDL-RPBMQILISA-N
• XLogP: 3.01
• TPSA: 307.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.29
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium?

The IUPAC name of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium (CID 162301414) is (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium.

What is the SMILES notation for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium?

The canonical SMILES for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium is CCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCCCCC(=O)C[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)CN(CC)CC1.O=C=O.[Lu].

What is the InChIKey of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium?

The InChIKey is OXMBJPJSFRUPDL-RPBMQILISA-N. The full InChI is InChI=1S/C51H79N9O11S.CO2.Lu/c1-3-57-26-28-58(4-2)35-42(60(37-47(66)67)31-30-59(29-27-57)36-46(64)65)33-39-19-21-41(22-20-39)55-51(72)54-24-11-6-9-16-43(61)34-40(32-38-14-7-5-8-15-38)48(68)52-23-12-10-17-44(49(69)70)56-50(71)53-25-13-18-45(62)63;2-1-3;/h5,7-8,14-15,19-22,40,42,44H,3-4,6,9-13,16-18,23-37H2,1-2H3,(H,52,68)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H2,53,56,71)(H2,54,55,72);;/t40-,42?,44+;;/m1../s1.

What are the key properties of (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium?

(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium has a molecular weight of 1245.29 g/mol, XLogP of 3.01, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium is sourced from PubChem (CID 162301414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).