(2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)

C72H97IN14O20S — CID 163565239

About (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)

(2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide) (PubChem CID 163565239) has the molecular formula C72H97IN14O20S and a molecular weight of 1637.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide).

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)
• PubChem CID: 163565239
• Molecular Formula: C72H97IN14O20S
• Molecular Weight: 1637.62 g/mol
• Exact Mass: 1636.58
• IUPAC Name: (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)
• SMILES: CN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)COc3ccc4c(C(=O)NCC(=O)N5CCC[C@@H]5C#N)ccnc4c3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)cc2)N(C)CC1.O=C=O.O=C=O
• InChI: InChI=1S/C70H97IN14O16S.2CO2/c1-81-28-30-82(2)54(45-84(47-66(92)93)33-32-83(31-29-81)46-65(90)91)40-49-13-17-52(18-14-49)78-70(102)76-24-6-3-9-58(68(95)80-59(69(96)97)10-4-5-23-74-62(87)41-50-11-15-51(71)16-12-50)79-61(86)22-34-98-36-38-100-39-37-99-35-26-75-63(88)48-101-55-19-20-56-57(21-25-73-60(56)42-55)67(94)77-44-64(89)85-27-7-8-53(85)43-72;2*2-1-3/h11-21,25,42,53-54,58-59H,3-10,22-24,26-41,44-48H2,1-2H3,(H,74,87)(H,75,88)(H,77,94)(H,79,86)(H,80,95)(H,90,91)(H,92,93)(H,96,97)(H2,76,78,102);;/t53-,54?,58+,59+;;/m1../s1
• InChIKey: FUPUGYRHKBQEGO-BCIVTQSPSA-N
• XLogP: 1.15
• TPSA: 456.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.62
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)?

The IUPAC name of (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide) (CID 163565239) is (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide).

What is the SMILES notation for (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)?

The canonical SMILES for (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide) is CN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(NC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)COc3ccc4c(C(=O)NCC(=O)N5CCC[C@@H]5C#N)ccnc4c3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)cc2)N(C)CC1.O=C=O.O=C=O.

What is the InChIKey of (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)?

The InChIKey is FUPUGYRHKBQEGO-BCIVTQSPSA-N. The full InChI is InChI=1S/C70H97IN14O16S.2CO2/c1-81-28-30-82(2)54(45-84(47-66(92)93)33-32-83(31-29-81)46-65(90)91)40-49-13-17-52(18-14-49)78-70(102)76-24-6-3-9-58(68(95)80-59(69(96)97)10-4-5-23-74-62(87)41-50-11-15-51(71)16-12-50)79-61(86)22-34-98-36-38-100-39-37-99-35-26-75-63(88)48-101-55-19-20-56-57(21-25-73-60(56)42-55)67(94)77-44-64(89)85-27-7-8-53(85)43-72;2*2-1-3/h11-21,25,42,53-54,58-59H,3-10,22-24,26-41,44-48H2,1-2H3,(H,74,87)(H,75,88)(H,77,94)(H,79,86)(H,80,95)(H,90,91)(H,92,93)(H,96,97)(H2,76,78,102);;/t53-,54?,58+,59+;;/m1../s1.

What are the key properties of (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide)?

(2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide) has a molecular weight of 1637.62 g/mol, XLogP of 1.15, 41 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-2-[3-[2-[2-[2-[[2-[4-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-[[2-(4-iodophenyl)acetyl]amino]hexanoic acid;bis(carbon dioxide) is sourced from PubChem (CID 163565239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).