tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate

C169H230FN15O31 — CID 159200720

IUPACtert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Oc1ccc(F)cc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@H](N)CCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C49H64N4O9.C48H61FN4O9.C41H58N4O7.C31H47N3O6/c1-49(2,3)62-47(57)50-28-16-15-23-37(44(55)45-51-39-24-13-14-25-43(39)61-45)29-42(54)41-30-38(59-32-35-19-9-5-10-20-35)31-53(41)46(56)40(27-26-34-17-7-4-8-18-34)52-48(58)60-33-36-21-11-6-12-22-36;1-48(2,3)62-46(57)50-27-13-12-18-34(43(55)44-51-38-19-10-11-20-42(38)61-44)28-41(54)40-29-37(59-31-33-16-8-5-9-17-33)30-53(40)45(56)39(26-21-32-14-6-4-7-15-32)52-47(58)60-36-24-22-35(49)23-25-36;1-41(2,3)52-40(49)43-23-13-12-18-30(37(47)38-44-33-19-10-11-20-36(33)51-38)24-35(46)34-25-31(50-27-29-16-8-5-9-17-29)26-45(34)39(48)32(42)22-21-28-14-6-4-7-15-28;1-31(2,3)40-30(37)32-16-10-9-13-22(28(36)29-34-24-14-7-8-15-27(24)39-29)17-26(35)25-18-23(19-33-25)38-20-21-11-5-4-6-12-21/h4,6-8,11-14,17-18,21-22,24-25,35,37-38,40-41,44,55H,5,9-10,15-16,19-20,23,26-33H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,22-25,33-34,37,39-40,43,55H,5,8-9,12-13,16-18,21,26-31H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,29-32,34,37,47H,5,8-9,12-13,16-18,21-27,42H2,1-3H3,(H,43,49);7-8,14-15,21-23,25,28,33,36H,4-6,9-13,16-20H2,1-3H3,(H,32,37)/t37-,38-,40-,41+,44?;34-,37-,39-,40+,43?;30-,31-,32-,34+,37?;22-,23-,25+,28?/m1111/s1
InChIKeyKPGDKMIRCJRDQL-LIGXHXKASA-N
MW2986.77 g/mol
LogP29.37
Rot. Bonds69

About tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate

tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate (PubChem CID 159200720) has the molecular formula C169H230FN15O31 and a molecular weight of 2986.77 g/mol. Its IUPAC name is tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate
PubChem CID159200720
Molecular FormulaC169H230FN15O31
Molecular Weight2986.77 g/mol
Exact Mass2984.69
IUPAC Nametert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Oc1ccc(F)cc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@H](N)CCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C49H64N4O9.C48H61FN4O9.C41H58N4O7.C31H47N3O6/c1-49(2,3)62-47(57)50-28-16-15-23-37(44(55)45-51-39-24-13-14-25-43(39)61-45)29-42(54)41-30-38(59-32-35-19-9-5-10-20-35)31-53(41)46(56)40(27-26-34-17-7-4-8-18-34)52-48(58)60-33-36-21-11-6-12-22-36;1-48(2,3)62-46(57)50-27-13-12-18-34(43(55)44-51-38-19-10-11-20-42(38)61-44)28-41(54)40-29-37(59-31-33-16-8-5-9-17-33)30-53(40)45(56)39(26-21-32-14-6-4-7-15-32)52-47(58)60-36-24-22-35(49)23-25-36;1-41(2,3)52-40(49)43-23-13-12-18-30(37(47)38-44-33-19-10-11-20-36(33)51-38)24-35(46)34-25-31(50-27-29-16-8-5-9-17-29)26-45(34)39(48)32(42)22-21-28-14-6-4-7-15-28;1-31(2,3)40-30(37)32-16-10-9-13-22(28(36)29-34-24-14-7-8-15-27(24)39-29)17-26(35)25-18-23(19-33-25)38-20-21-11-5-4-6-12-21/h4,6-8,11-14,17-18,21-22,24-25,35,37-38,40-41,44,55H,5,9-10,15-16,19-20,23,26-33H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,22-25,33-34,37,39-40,43,55H,5,8-9,12-13,16-18,21,26-31H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,29-32,34,37,47H,5,8-9,12-13,16-18,21-27,42H2,1-3H3,(H,43,49);7-8,14-15,21-23,25,28,33,36H,4-6,9-13,16-20H2,1-3H3,(H,32,37)/t37-,38-,40-,41+,44?;34-,37-,39-,40+,43?;30-,31-,32-,34+,37?;22-,23-,25+,28?/m1111/s1
InChIKeyKPGDKMIRCJRDQL-LIGXHXKASA-N
XLogP29.37
TPSA619.20 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds69
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002986.77
LogP ≤ 529.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate (CID 159200720) is tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Oc1ccc(F)cc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@H](N)CCc1ccccc1)C(O)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate?
The InChIKey is KPGDKMIRCJRDQL-LIGXHXKASA-N. The full InChI is InChI=1S/C49H64N4O9.C48H61FN4O9.C41H58N4O7.C31H47N3O6/c1-49(2,3)62-47(57)50-28-16-15-23-37(44(55)45-51-39-24-13-14-25-43(39)61-45)29-42(54)41-30-38(59-32-35-19-9-5-10-20-35)31-53(41)46(56)40(27-26-34-17-7-4-8-18-34)52-48(58)60-33-36-21-11-6-12-22-36;1-48(2,3)62-46(57)50-27-13-12-18-34(43(55)44-51-38-19-10-11-20-42(38)61-44)28-41(54)40-29-37(59-31-33-16-8-5-9-17-33)30-53(40)45(56)39(26-21-32-14-6-4-7-15-32)52-47(58)60-36-24-22-35(49)23-25-36;1-41(2,3)52-40(49)43-23-13-12-18-30(37(47)38-44-33-19-10-11-20-36(33)51-38)24-35(46)34-25-31(50-27-29-16-8-5-9-17-29)26-45(34)39(48)32(42)22-21-28-14-6-4-7-15-28;1-31(2,3)40-30(37)32-16-10-9-13-22(28(36)29-34-24-14-7-8-15-27(24)39-29)17-26(35)25-18-23(19-33-25)38-20-21-11-5-4-6-12-21/h4,6-8,11-14,17-18,21-22,24-25,35,37-38,40-41,44,55H,5,9-10,15-16,19-20,23,26-33H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,22-25,33-34,37,39-40,43,55H,5,8-9,12-13,16-18,21,26-31H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,29-32,34,37,47H,5,8-9,12-13,16-18,21-27,42H2,1-3H3,(H,43,49);7-8,14-15,21-23,25,28,33,36H,4-6,9-13,16-20H2,1-3H3,(H,32,37)/t37-,38-,40-,41+,44?;34-,37-,39-,40+,43?;30-,31-,32-,34+,37?;22-,23-,25+,28?/m1111/s1.
What are the key properties of tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate?
tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate has a molecular weight of 2986.77 g/mol, XLogP of 29.37, 69 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate is sourced from PubChem (CID 159200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).