tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

C201H261N33O30 — CID 162204553

IUPACtert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cn1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cn2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)nc2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)[nH]1
InChIInChI=1S/3C34H44N6O5.C34H44N4O5.C33H43N5O5.C32H42N6O5/c1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)26-16-15-24(19-35-26)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)24-15-16-26(35-19-24)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)26-16-15-24(19-35-26)22-11-13-23(14-12-22)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)42-31(39)37-19-7-9-26(37)22-41-27-17-15-24(16-18-27)23-11-13-25(14-12-23)28-21-35-30(36-28)29-10-8-20-38(29)32(40)43-34(4,5)6;1-21(36-30(40)42-32(2,3)4)28-34-20-27(37-28)24-14-10-22(11-15-24)23-12-16-25(17-13-23)29(39)35-19-26-9-8-18-38(26)31(41)43-33(5,6)7;1-20(36-29(40)42-31(2,3)4)27-34-19-26(37-27)22-12-10-21(11-13-22)23-14-15-25(33-17-23)28(39)35-18-24-9-8-16-38(24)30(41)43-32(5,6)7/h3*11-16,19,21,25,28H,7-10,17-18,20H2,1-6H3,(H,36,38)(H,37,41);11-18,21,26,29H,7-10,19-20,22H2,1-6H3,(H,35,36);10-17,20-21,26H,8-9,18-19H2,1-7H3,(H,34,37)(H,35,39)(H,36,40);10-15,17,19-20,24H,8-9,16,18H2,1-7H3,(H,34,37)(H,35,39)(H,36,40)/t3*25-,28-;26-,29-;21-,26-;20-,24-/m000000/s1
InChIKeyZSACHOKBHGSULO-YMCFDZCHSA-N
MW3619.50 g/mol
LogP38.93
Rot. Bonds38

About tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 162204553) has the molecular formula C201H261N33O30 and a molecular weight of 3619.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID162204553
Molecular FormulaC201H261N33O30
Molecular Weight3619.50 g/mol
Exact Mass3616.99
IUPAC Nametert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cn1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cn2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)nc2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)[nH]1
InChIInChI=1S/3C34H44N6O5.C34H44N4O5.C33H43N5O5.C32H42N6O5/c1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)26-16-15-24(19-35-26)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)24-15-16-26(35-19-24)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)26-16-15-24(19-35-26)22-11-13-23(14-12-22)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)42-31(39)37-19-7-9-26(37)22-41-27-17-15-24(16-18-27)23-11-13-25(14-12-23)28-21-35-30(36-28)29-10-8-20-38(29)32(40)43-34(4,5)6;1-21(36-30(40)42-32(2,3)4)28-34-20-27(37-28)24-14-10-22(11-15-24)23-12-16-25(17-13-23)29(39)35-19-26-9-8-18-38(26)31(41)43-33(5,6)7;1-20(36-29(40)42-31(2,3)4)27-34-19-26(37-27)22-12-10-21(11-13-22)23-14-15-25(33-17-23)28(39)35-18-24-9-8-16-38(24)30(41)43-32(5,6)7/h3*11-16,19,21,25,28H,7-10,17-18,20H2,1-6H3,(H,36,38)(H,37,41);11-18,21,26,29H,7-10,19-20,22H2,1-6H3,(H,35,36);10-17,20-21,26H,8-9,18-19H2,1-7H3,(H,34,37)(H,35,39)(H,36,40);10-15,17,19-20,24H,8-9,16,18H2,1-7H3,(H,34,37)(H,35,39)(H,36,40)/t3*25-,28-;26-,29-;21-,26-;20-,24-/m000000/s1
InChIKeyZSACHOKBHGSULO-YMCFDZCHSA-N
XLogP38.93
TPSA750.43 Ų
H-Bond Donors13
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003619.50
LogP ≤ 538.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1040

Analyze tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 162204553) is tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cn1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cn2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)nc2)cc1.CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)[nH]1.C[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZSACHOKBHGSULO-YMCFDZCHSA-N. The full InChI is InChI=1S/3C34H44N6O5.C34H44N4O5.C33H43N5O5.C32H42N6O5/c1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)26-16-15-24(19-35-26)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)23-13-11-22(12-14-23)24-15-16-26(35-19-24)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)44-31(42)39-17-7-9-25(39)20-37-30(41)26-16-15-24(19-35-26)22-11-13-23(14-12-22)27-21-36-29(38-27)28-10-8-18-40(28)32(43)45-34(4,5)6;1-33(2,3)42-31(39)37-19-7-9-26(37)22-41-27-17-15-24(16-18-27)23-11-13-25(14-12-23)28-21-35-30(36-28)29-10-8-20-38(29)32(40)43-34(4,5)6;1-21(36-30(40)42-32(2,3)4)28-34-20-27(37-28)24-14-10-22(11-15-24)23-12-16-25(17-13-23)29(39)35-19-26-9-8-18-38(26)31(41)43-33(5,6)7;1-20(36-29(40)42-31(2,3)4)27-34-19-26(37-27)22-12-10-21(11-13-22)23-14-15-25(33-17-23)28(39)35-18-24-9-8-16-38(24)30(41)43-32(5,6)7/h3*11-16,19,21,25,28H,7-10,17-18,20H2,1-6H3,(H,36,38)(H,37,41);11-18,21,26,29H,7-10,19-20,22H2,1-6H3,(H,35,36);10-17,20-21,26H,8-9,18-19H2,1-7H3,(H,34,37)(H,35,39)(H,36,40);10-15,17,19-20,24H,8-9,16,18H2,1-7H3,(H,34,37)(H,35,39)(H,36,40)/t3*25-,28-;26-,29-;21-,26-;20-,24-/m000000/s1.
What are the key properties of tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 3619.50 g/mol, XLogP of 38.93, 38 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162204553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).