tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C47H72N6O9S — CID 176655655

About tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176655655) has the molecular formula C47H72N6O9S and a molecular weight of 897.19 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 176655655
• Molecular Formula: C47H72N6O9S
• Molecular Weight: 897.19 g/mol
• Exact Mass: 896.51
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](OC)[C@@H](OC)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C47H72N6O9S/c1-12-29(4)38(51(8)45(57)37(28(2)3)50-42(55)39-31-20-21-32(26-31)53(39)46(58)62-47(5,6)7)35(59-9)27-36(54)52-23-16-19-34(52)40(60-10)41(61-11)43(56)49-33(44-48-22-24-63-44)25-30-17-14-13-15-18-30/h13-15,17-18,22,24,28-29,31-35,37-41H,12,16,19-21,23,25-27H2,1-11H3,(H,49,56)(H,50,55)/t29-,31-,32+,33-,34-,35+,37-,38-,39-,40+,41+/m0/s1
• InChIKey: CTPNMWIVNFWQDN-JSXSASCRSA-N
• XLogP: 5.77
• TPSA: 168.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.19
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 176655655) is tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](OC)[C@@H](OC)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CTPNMWIVNFWQDN-JSXSASCRSA-N. The full InChI is InChI=1S/C47H72N6O9S/c1-12-29(4)38(51(8)45(57)37(28(2)3)50-42(55)39-31-20-21-32(26-31)53(39)46(58)62-47(5,6)7)35(59-9)27-36(54)52-23-16-19-34(52)40(60-10)41(61-11)43(56)49-33(44-48-22-24-63-44)25-30-17-14-13-15-18-30/h13-15,17-18,22,24,28-29,31-35,37-41H,12,16,19-21,23,25-27H2,1-11H3,(H,49,56)(H,50,55)/t29-,31-,32+,33-,34-,35+,37-,38-,39-,40+,41+/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 897.19 g/mol, XLogP of 5.77, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1,2-dimethoxy-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).