N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide

C52H56F4N12O9 — CID 171469949

About N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide

N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide (PubChem CID 171469949) has the molecular formula C52H56F4N12O9 and a molecular weight of 1069.09 g/mol. Its IUPAC name is N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide.

Molecular Properties

• Compound Name: N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide
• PubChem CID: 171469949
• Molecular Formula: C52H56F4N12O9
• Molecular Weight: 1069.09 g/mol
• Exact Mass: 1068.42
• IUPAC Name: N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide
• SMILES: CC(C)(C)C(=O)C(CCCCNC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
• InChI: InChI=1S/C52H56F4N12O9/c1-50(2,3)47(75)38(66-42(72)16-15-41(71)65-37-12-7-9-33-35(18-21-61-46(33)37)49(77)63-27-44(74)68-29-52(55,56)23-31(68)25-58)10-4-5-19-59-39(69)13-14-40(70)64-36-11-6-8-32-34(17-20-60-45(32)36)48(76)62-26-43(73)67-28-51(53,54)22-30(67)24-57/h6-9,11-12,17-18,20-21,30-31,38H,4-5,10,13-16,19,22-23,26-29H2,1-3H3,(H,59,69)(H,62,76)(H,63,77)(H,64,70)(H,65,71)(H,66,72)/t30-,31-,38?/m0/s1
• InChIKey: MXYWWYCQPWBZBL-MMUFMWAESA-N
• XLogP: 4.29
• TPSA: 305.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.09
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide?

The IUPAC name of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide (CID 171469949) is N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide.

What is the SMILES notation for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide?

The canonical SMILES for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide is CC(C)(C)C(=O)C(CCCCNC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12)NC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12.

What is the InChIKey of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide?

The InChIKey is MXYWWYCQPWBZBL-MMUFMWAESA-N. The full InChI is InChI=1S/C52H56F4N12O9/c1-50(2,3)47(75)38(66-42(72)16-15-41(71)65-37-12-7-9-33-35(18-21-61-46(33)37)49(77)63-27-44(74)68-29-52(55,56)23-31(68)25-58)10-4-5-19-59-39(69)13-14-40(70)64-36-11-6-8-32-34(17-20-60-45(32)36)48(76)62-26-43(73)67-28-51(53,54)22-30(67)24-57/h6-9,11-12,17-18,20-21,30-31,38H,4-5,10,13-16,19,22-23,26-29H2,1-3H3,(H,59,69)(H,62,76)(H,63,77)(H,64,70)(H,65,71)(H,66,72)/t30-,31-,38?/m0/s1.

What are the key properties of N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide?

N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide has a molecular weight of 1069.09 g/mol, XLogP of 4.29, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]-N-[5-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]-7,7-dimethyl-6-oxooctyl]butanediamide is sourced from PubChem (CID 171469949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).