2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H91F2N13O14S — CID 170130959

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170130959) has the molecular formula C66H91F2N13O14S and a molecular weight of 1360.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 170130959
• Molecular Formula: C66H91F2N13O14S
• Molecular Weight: 1360.59 g/mol
• Exact Mass: 1359.65
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1ccc(CCCC(=O)NCCCCC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)SC2CC(=O)N(C[C@@H](C)C(=O)N3CCN(CCCOc4ccc5nccc(C(=O)NCC(=O)N6CC(F)(F)C[C@@H]6C#N)c5c4)CC3)C2=O)cc1
• InChI: InChI=1S/C66H91F2N13O14S/c1-46-11-13-48(14-12-46)8-6-10-56(82)71-18-5-3-4-9-51(38-72-57(83)41-75-21-23-76(42-60(86)87)25-27-78(44-62(90)91)28-26-77(24-22-75)43-61(88)89)96-55-35-58(84)80(65(55)94)40-47(2)64(93)79-31-29-74(30-32-79)20-7-33-95-50-15-16-54-53(34-50)52(17-19-70-54)63(92)73-39-59(85)81-45-66(67,68)36-49(81)37-69/h11-17,19,34,47,49,51,55H,3-10,18,20-33,35-36,38-45H2,1-2H3,(H,71,82)(H,72,83)(H,73,92)(H,86,87)(H,88,89)(H,90,91)/t47-,49-,51-,55?/m1/s1
• InChIKey: WEXIUNWUGZXTQF-WSIPXCNLSA-N
• XLogP: 2.10
• TPSA: 339.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.59
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170130959) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]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-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCC(=O)NCCCCC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)SC2CC(=O)N(C[C@@H](C)C(=O)N3CCN(CCCOc4ccc5nccc(C(=O)NCC(=O)N6CC(F)(F)C[C@@H]6C#N)c5c4)CC3)C2=O)cc1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WEXIUNWUGZXTQF-WSIPXCNLSA-N. The full InChI is InChI=1S/C66H91F2N13O14S/c1-46-11-13-48(14-12-46)8-6-10-56(82)71-18-5-3-4-9-51(38-72-57(83)41-75-21-23-76(42-60(86)87)25-27-78(44-62(90)91)28-26-77(24-22-75)43-61(88)89)96-55-35-58(84)80(65(55)94)40-47(2)64(93)79-31-29-74(30-32-79)20-7-33-95-50-15-16-54-53(34-50)52(17-19-70-54)63(92)73-39-59(85)81-45-66(67,68)36-49(81)37-69/h11-17,19,34,47,49,51,55H,3-10,18,20-33,35-36,38-45H2,1-2H3,(H,71,82)(H,72,83)(H,73,92)(H,86,87)(H,88,89)(H,90,91)/t47-,49-,51-,55?/m1/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1360.59 g/mol, XLogP of 2.10, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2R)-2-[1-[(2R)-3-[4-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-[4-(4-methylphenyl)butanoylamino]heptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170130959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).