2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C45H61F2N13O10 — CID 175574220

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175574220) has the molecular formula C45H61F2N13O10 and a molecular weight of 982.06 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175574220
• Molecular Formula: C45H61F2N13O10
• Molecular Weight: 982.06 g/mol
• Exact Mass: 981.46
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCc3cn(CCCN(CC4CCNCC4)C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12
• InChI: InChI=1S/C45H61F2N13O10/c46-45(47)21-34(22-48)60(31-45)39(61)23-51-44(69)36-6-9-50-38-3-2-35(20-37(36)38)70-30-33-25-59(53-52-33)11-1-10-58(24-32-4-7-49-8-5-32)40(62)26-54-12-14-55(27-41(63)64)16-18-57(29-43(67)68)19-17-56(15-13-54)28-42(65)66/h2-3,6,9,20,25,32,34,49H,1,4-5,7-8,10-19,21,23-24,26-31H2,(H,51,69)(H,63,64)(H,65,66)(H,67,68)/t34-/m0/s1
• InChIKey: DPAVISAMOOGEPC-UMSFTDKQSA-N
• XLogP: -0.41
• TPSA: 283.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.06
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175574220) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCc3cn(CCCN(CC4CCNCC4)C(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)nn3)cc12.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DPAVISAMOOGEPC-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H61F2N13O10/c46-45(47)21-34(22-48)60(31-45)39(61)23-51-44(69)36-6-9-50-38-3-2-35(20-37(36)38)70-30-33-25-59(53-52-33)11-1-10-58(24-32-4-7-49-8-5-32)40(62)26-54-12-14-55(27-41(63)64)16-18-57(29-43(67)68)19-17-56(15-13-54)28-42(65)66/h2-3,6,9,20,25,32,34,49H,1,4-5,7-8,10-19,21,23-24,26-31H2,(H,51,69)(H,63,64)(H,65,66)(H,67,68)/t34-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 982.06 g/mol, XLogP of -0.41, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propyl-(piperidin-4-ylmethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175574220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).