tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride

C151H198Cl4F3N21O18S7 — CID 157376735

About tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride

tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride (PubChem CID 157376735) has the molecular formula C151H198Cl4F3N21O18S7 and a molecular weight of 3018.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride
• PubChem CID: 157376735
• Molecular Formula: C151H198Cl4F3N21O18S7
• Molecular Weight: 3018.65 g/mol
• Exact Mass: 3014.20
• IUPAC Name: tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)[C@H](C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C1.CC(C)c1nc(CN(C)C(=O)N2CCCC[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CNCc1csc(C(C)C)n1.Cl.Cl.Cl.Cl.N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.O=C(O)[C@@H]1CCCCN1
• InChI: InChI=1S/C39H50N6O4S2.C39H49N5O4S2.C36H43F3N4O6S.C23H27N3O2S.C8H14N2S.C6H11NO2.4ClH/c1-28(2)37-41-33(26-50-37)23-44(4)39(48)45-18-17-43(3)24-35(45)36(46)21-31(19-29-11-7-5-8-12-29)15-16-32(20-30-13-9-6-10-14-30)42-38(47)49-25-34-22-40-27-51-34;1-28(2)37-41-33(26-49-37)24-43(3)39(47)44-19-11-10-16-35(44)36(45)22-31(20-29-12-6-4-7-13-29)17-18-32(21-30-14-8-5-9-15-30)42-38(46)48-25-34-23-40-27-50-34;1-35(2,3)49-34(47)42-16-17-43(32(45)36(37,38)39)30(22-42)31(44)20-27(18-25-10-6-4-7-11-25)14-15-28(19-26-12-8-5-9-13-26)41-33(46)48-23-29-21-40-24-50-29;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-6(2)8-10-7(4-9-3)5-11-8;8-6(9)5-3-1-2-4-7-5;;;;/h5-14,22,26-28,31-32,35H,15-21,23-25H2,1-4H3,(H,42,47);4-9,12-15,23,26-28,31-32,35H,10-11,16-22,24-25H2,1-3H3,(H,42,46);4-13,21,24,27-28,30H,14-20,22-23H2,1-3H3,(H,41,46);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);5-6,9H,4H2,1-3H3;5,7H,1-4H2,(H,8,9);4*1H/t2*31-,32-,35+;27-,28-,30+;20-,21-;;5-;;;;/m1111.0..../s1
• InChIKey: HIYICRCAMCADAN-MCEQJFBXSA-N
• XLogP: 30.10
• TPSA: 482.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3018.65
LogP ≤ 5	30.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride?

The IUPAC name of tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride (CID 157376735) is tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride.

What is the SMILES notation for tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride?

The canonical SMILES for tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)F)[C@H](C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C1.CC(C)c1nc(CN(C)C(=O)N2CCCC[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CNCc1csc(C(C)C)n1.Cl.Cl.Cl.Cl.N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.O=C(O)[C@@H]1CCCCN1.

What is the InChIKey of tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride?

The InChIKey is HIYICRCAMCADAN-MCEQJFBXSA-N. The full InChI is InChI=1S/C39H50N6O4S2.C39H49N5O4S2.C36H43F3N4O6S.C23H27N3O2S.C8H14N2S.C6H11NO2.4ClH/c1-28(2)37-41-33(26-50-37)23-44(4)39(48)45-18-17-43(3)24-35(45)36(46)21-31(19-29-11-7-5-8-12-29)15-16-32(20-30-13-9-6-10-14-30)42-38(47)49-25-34-22-40-27-51-34;1-28(2)37-41-33(26-49-37)24-43(3)39(47)44-19-11-10-16-35(44)36(45)22-31(20-29-12-6-4-7-13-29)17-18-32(21-30-14-8-5-9-15-30)42-38(46)48-25-34-23-40-27-50-34;1-35(2,3)49-34(47)42-16-17-43(32(45)36(37,38)39)30(22-42)31(44)20-27(18-25-10-6-4-7-11-25)14-15-28(19-26-12-8-5-9-13-26)41-33(46)48-23-29-21-40-24-50-29;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-6(2)8-10-7(4-9-3)5-11-8;8-6(9)5-3-1-2-4-7-5;;;;/h5-14,22,26-28,31-32,35H,15-21,23-25H2,1-4H3,(H,42,47);4-9,12-15,23,26-28,31-32,35H,10-11,16-22,24-25H2,1-3H3,(H,42,46);4-13,21,24,27-28,30H,14-20,22-23H2,1-3H3,(H,41,46);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);5-6,9H,4H2,1-3H3;5,7H,1-4H2,(H,8,9);4*1H/t2*31-,32-,35+;27-,28-,30+;20-,21-;;5-;;;;/m1111.0..../s1.

What are the key properties of tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride?

tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride has a molecular weight of 3018.65 g/mol, XLogP of 30.10, 59 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;(2S)-piperidine-2-carboxylic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-4-methyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;tetrahydrochloride is sourced from PubChem (CID 157376735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).