tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate

C134H178F12N16O28 — CID 157077298

About tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate

tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate (PubChem CID 157077298) has the molecular formula C134H178F12N16O28 and a molecular weight of 2688.96 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate
• PubChem CID: 157077298
• Molecular Formula: C134H178F12N16O28
• Molecular Weight: 2688.96 g/mol
• Exact Mass: 2687.28
• IUPAC Name: tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate
• SMILES: C=C(NC(=O)OC(C)(C)C)n1cccn1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCN)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=NC(=O)OC(C)(C)C
• InChI: InChI=1S/C72H97F6N7O16.C52H66F6N6O10.C10H15N3O2/c1-43(81-61(90)97-66(2,3)4)23-19-17-20-24-50(86)35-44-31-48(71(73,74)75)33-46(59(44)95-52-27-29-84(40-52)64(93)100-69(11,12)13)37-56(88)54-39-55(80-42-79-54)57(89)38-47-34-49(72(76,77)78)32-45(60(47)96-53-28-30-85(41-53)65(94)101-70(14,15)16)36-51(87)25-21-18-22-26-58(82-62(91)98-67(5,6)7)83-63(92)99-68(8,9)10;1-49(2,3)73-47(69)63-17-13-39(28-63)71-45-31(23-37(65)11-7-9-15-59)19-35(51(53,54)55)21-33(45)25-43(67)41-27-42(62-30-61-41)44(68)26-34-22-36(52(56,57)58)20-32(24-38(66)12-8-10-16-60)46(34)72-40-14-18-64(29-40)48(70)74-50(4,5)6;1-8(13-7-5-6-11-13)12-9(14)15-10(2,3)4/h31-34,39,42,52-53H,17-30,35-38,40-41H2,1-16H3,(H,82,83,91,92);19-22,27,30,39-40H,7-18,23-26,28-29,59-60H2,1-6H3;5-7H,1H2,2-4H3,(H,12,14)/t52-,53-;39-,40-;/m11./s1
• InChIKey: ADCUMHGTQCQRCJ-MWNBSSJYSA-N
• XLogP: 25.98
• TPSA: 567.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 50
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.96
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The IUPAC name of tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate (CID 157077298) is tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate.

What is the SMILES notation for tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The canonical SMILES for tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate is C=C(NC(=O)OC(C)(C)C)n1cccn1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(CC(=O)CCCCN)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The InChIKey is ADCUMHGTQCQRCJ-MWNBSSJYSA-N. The full InChI is InChI=1S/C72H97F6N7O16.C52H66F6N6O10.C10H15N3O2/c1-43(81-61(90)97-66(2,3)4)23-19-17-20-24-50(86)35-44-31-48(71(73,74)75)33-46(59(44)95-52-27-29-84(40-52)64(93)100-69(11,12)13)37-56(88)54-39-55(80-42-79-54)57(89)38-47-34-49(72(76,77)78)32-45(60(47)96-53-28-30-85(41-53)65(94)101-70(14,15)16)36-51(87)25-21-18-22-26-58(82-62(91)98-67(5,6)7)83-63(92)99-68(8,9)10;1-49(2,3)73-47(69)63-17-13-39(28-63)71-45-31(23-37(65)11-7-9-15-59)19-35(51(53,54)55)21-33(45)25-43(67)41-27-42(62-30-61-41)44(68)26-34-22-36(52(56,57)58)20-32(24-38(66)12-8-10-16-60)46(34)72-40-14-18-64(29-40)48(70)74-50(4,5)6;1-8(13-7-5-6-11-13)12-9(14)15-10(2,3)4/h31-34,39,42,52-53H,17-30,35-38,40-41H2,1-16H3,(H,82,83,91,92);19-22,27,30,39-40H,7-18,23-26,28-29,59-60H2,1-6H3;5-7H,1H2,2-4H3,(H,12,14)/t52-,53-;39-,40-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate has a molecular weight of 2688.96 g/mol, XLogP of 25.98, 50 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-[8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxononyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate is sourced from PubChem (CID 157077298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).