ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate

C60H73F4N11O12 — CID 171774501

About ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate

ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate (PubChem CID 171774501) has the molecular formula C60H73F4N11O12 and a molecular weight of 1216.30 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate
• PubChem CID: 171774501
• Molecular Formula: C60H73F4N11O12
• Molecular Weight: 1216.30 g/mol
• Exact Mass: 1215.54
• IUPAC Name: ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(N)(C(=O)OC(C)(C)C)[C@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
• InChI: InChI=1S/C60H73F4N11O12/c1-56(2,3)86-51(79)17-20-60(67,55(83)87-57(4,5)6)45(54(82)71-22-8-10-26-85-40-12-15-47-44(28-40)42(19-24-69-47)53(81)73-34-50(78)75-36-59(63,64)30-38(75)32-66)13-16-48(76)70-21-7-9-25-84-39-11-14-46-43(27-39)41(18-23-68-46)52(80)72-33-49(77)74-35-58(61,62)29-37(74)31-65/h11-12,14-15,18-19,23-24,27-28,37-38,45H,7-10,13,16-17,20-22,25-26,29-30,33-36,67H2,1-6H3,(H,70,76)(H,71,82)(H,72,80)(H,73,81)/t37-,38-,45+,60?/m0/s1
• InChIKey: WCCAOXYRYAOJQJ-OZHXOQCDSA-N
• XLogP: 5.57
• TPSA: 327.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.30
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate?

The IUPAC name of ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate (CID 171774501) is ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate.

What is the SMILES notation for ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate?

The canonical SMILES for ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate is CC(C)(C)OC(=O)CCC(N)(C(=O)OC(C)(C)C)[C@H](CCC(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.

What is the InChIKey of ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate?

The InChIKey is WCCAOXYRYAOJQJ-OZHXOQCDSA-N. The full InChI is InChI=1S/C60H73F4N11O12/c1-56(2,3)86-51(79)17-20-60(67,55(83)87-57(4,5)6)45(54(82)71-22-8-10-26-85-40-12-15-47-44(28-40)42(19-24-69-47)53(81)73-34-50(78)75-36-59(63,64)30-38(75)32-66)13-16-48(76)70-21-7-9-25-84-39-11-14-46-43(27-39)41(18-23-68-46)52(80)72-33-49(77)74-35-58(61,62)29-37(74)31-65/h11-12,14-15,18-19,23-24,27-28,37-38,45H,7-10,13,16-17,20-22,25-26,29-30,33-36,67H2,1-6H3,(H,70,76)(H,71,82)(H,72,80)(H,73,81)/t37-,38-,45+,60?/m0/s1.

What are the key properties of ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate?

ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate has a molecular weight of 1216.30 g/mol, XLogP of 5.57, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate is sourced from PubChem (CID 171774501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).