methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide

C111H168F3IN22O22S6 — CID 157085761

About methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide

methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide (PubChem CID 157085761) has the molecular formula C111H168F3IN22O22S6 and a molecular weight of 2539.00 g/mol. Its IUPAC name is methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide
• PubChem CID: 157085761
• Molecular Formula: C111H168F3IN22O22S6
• Molecular Weight: 2539.00 g/mol
• Exact Mass: 2537.00
• IUPAC Name: methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)O)cs1.COC(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)[C@H](CCNC(=O)C(F)(F)F)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.I
• InChI: InChI=1S/C41H54N6O5S2.C19H32N4O5S.C18H30N4O4S.C17H28N4O4S.C16H23F3N4O4S.HI/c1-30(2)39-43-35(28-53-39)26-46(3)40(49)45-37(16-17-47-18-20-51-21-19-47)38(48)24-33(22-31-10-6-4-7-11-31)14-15-34(23-32-12-8-5-9-13-32)44-41(50)52-27-36-25-42-29-54-36;1-12(2)15-21-13(11-29-15)10-23(6)17(25)22-14(16(24)27-7)8-9-20-18(26)28-19(3,4)5;1-13(2)16-19-14(12-27-16)11-21(3)18(24)20-15(17(23)25-4)5-6-22-7-9-26-10-8-22;1-12(2)15-18-13(11-26-15)10-20(3)17(24)19-14(16(22)23)4-5-21-6-8-25-9-7-21;1-9(2)12-21-10(8-28-12)7-23(3)15(26)22-11(13(24)27-4)5-6-20-14(25)16(17,18)19;/h4-13,25,28-30,33-34,37H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49);11-12,14H,8-10H2,1-7H3,(H,20,26)(H,22,25);12-13,15H,5-11H2,1-4H3,(H,20,24);11-12,14H,4-10H2,1-3H3,(H,19,24)(H,22,23);8-9,11H,5-7H2,1-4H3,(H,20,25)(H,22,26);1H/t33-,34-,37+;14-;15-;14-;11-;/m10000./s1
• InChIKey: KLPNUDINPHBADV-JHFVLFIQSA-N
• XLogP: 15.85
• TPSA: 515.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 52
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.00
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide?

The IUPAC name of methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide (CID 157085761) is methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide.

What is the SMILES notation for methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide?

The canonical SMILES for methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)O)cs1.COC(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)[C@H](CCNC(=O)C(F)(F)F)NC(=O)N(C)Cc1csc(C(C)C)n1.COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)N(C)Cc1csc(C(C)C)n1.I.

What is the InChIKey of methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide?

The InChIKey is KLPNUDINPHBADV-JHFVLFIQSA-N. The full InChI is InChI=1S/C41H54N6O5S2.C19H32N4O5S.C18H30N4O4S.C17H28N4O4S.C16H23F3N4O4S.HI/c1-30(2)39-43-35(28-53-39)26-46(3)40(49)45-37(16-17-47-18-20-51-21-19-47)38(48)24-33(22-31-10-6-4-7-11-31)14-15-34(23-32-12-8-5-9-13-32)44-41(50)52-27-36-25-42-29-54-36;1-12(2)15-21-13(11-29-15)10-23(6)17(25)22-14(16(24)27-7)8-9-20-18(26)28-19(3,4)5;1-13(2)16-19-14(12-27-16)11-21(3)18(24)20-15(17(23)25-4)5-6-22-7-9-26-10-8-22;1-12(2)15-18-13(11-26-15)10-20(3)17(24)19-14(16(22)23)4-5-21-6-8-25-9-7-21;1-9(2)12-21-10(8-28-12)7-23(3)15(26)22-11(13(24)27-4)5-6-20-14(25)16(17,18)19;/h4-13,25,28-30,33-34,37H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49);11-12,14H,8-10H2,1-7H3,(H,20,26)(H,22,25);12-13,15H,5-11H2,1-4H3,(H,20,24);11-12,14H,4-10H2,1-3H3,(H,19,24)(H,22,23);8-9,11H,5-7H2,1-4H3,(H,20,25)(H,22,26);1H/t33-,34-,37+;14-;15-;14-;11-;/m10000./s1.

What are the key properties of methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide?

methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide has a molecular weight of 2539.00 g/mol, XLogP of 15.85, 52 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-[(2,2,2-trifluoroacetyl)amino]butanoate;(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 157085761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).