tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C66H97F2N11O14 — CID 178032842

About tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 178032842) has the molecular formula C66H97F2N11O14 and a molecular weight of 1306.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 178032842
• Molecular Formula: C66H97F2N11O14
• Molecular Weight: 1306.56 g/mol
• Exact Mass: 1305.72
• IUPAC Name: tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCNC(=O)[C@@H](Cc2ccc(O)cc2)N(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@@H]4C#N)c3c2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C66H97F2N11O14/c1-62(2,3)90-56(83)42-75-29-27-74(28-30-76(43-57(84)91-63(4,5)6)32-34-77(33-31-75)44-58(85)92-64(7,8)9)41-54(81)71-23-13-14-24-72-60(87)53(36-46-16-18-48(80)19-17-46)78(61(88)93-65(10,11)12)26-15-35-89-49-20-21-52-51(37-49)50(22-25-70-52)59(86)73-40-55(82)79-45-66(67,68)38-47(79)39-69/h16-22,25,37,47,53,80H,13-15,23-24,26-36,38,40-45H2,1-12H3,(H,71,81)(H,72,87)(H,73,86)/t47-,53-/m1/s1
• InChIKey: KEXRZVBFPCHAHT-QJQNZSGGSA-N
• XLogP: 5.31
• TPSA: 295.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 178032842) is tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCCNC(=O)[C@@H](Cc2ccc(O)cc2)N(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@@H]4C#N)c3c2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is KEXRZVBFPCHAHT-QJQNZSGGSA-N. The full InChI is InChI=1S/C66H97F2N11O14/c1-62(2,3)90-56(83)42-75-29-27-74(28-30-76(43-57(84)91-63(4,5)6)32-34-77(33-31-75)44-58(85)92-64(7,8)9)41-54(81)71-23-13-14-24-72-60(87)53(36-46-16-18-48(80)19-17-46)78(61(88)93-65(10,11)12)26-15-35-89-49-20-21-52-51(37-49)50(22-25-70-52)59(86)73-40-55(82)79-45-66(67,68)38-47(79)39-69/h16-22,25,37,47,53,80H,13-15,23-24,26-36,38,40-45H2,1-12H3,(H,71,81)(H,72,87)(H,73,86)/t47-,53-/m1/s1.

What are the key properties of tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1306.56 g/mol, XLogP of 5.31, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[4-[[(2R)-2-[3-[4-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 178032842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).