(4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

C49H71N5O8S — CID 158323247

About (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

(4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (PubChem CID 158323247) has the molecular formula C49H71N5O8S and a molecular weight of 890.20 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
• PubChem CID: 158323247
• Molecular Formula: C49H71N5O8S
• Molecular Weight: 890.20 g/mol
• Exact Mass: 889.50
• IUPAC Name: (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C49H71N5O8S/c1-12-33(5)43(53(9)47(58)37(31(2)3)28-41(55)49(7,8)52-48(59)62-30-36-22-20-32(4)21-23-36)40(60-10)29-42(56)54-25-16-19-39(54)44(61-11)34(6)45(57)51-38(46-50-24-26-63-46)27-35-17-14-13-15-18-35/h13-15,17-18,20-24,26,31,33-34,37-40,43-44H,12,16,19,25,27-30H2,1-11H3,(H,51,57)(H,52,59)/t33-,34+,37-,38-,39-,40+,43?,44+/m0/s1
• InChIKey: WZKXXCYHROWNTP-UXNGDZLLSA-N
• XLogP: 7.71
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.20
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The IUPAC name of (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (CID 158323247) is (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

What is the SMILES notation for (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The canonical SMILES for (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(C)cc1)C(C)C.

What is the InChIKey of (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The InChIKey is WZKXXCYHROWNTP-UXNGDZLLSA-N. The full InChI is InChI=1S/C49H71N5O8S/c1-12-33(5)43(53(9)47(58)37(31(2)3)28-41(55)49(7,8)52-48(59)62-30-36-22-20-32(4)21-23-36)40(60-10)29-42(56)54-25-16-19-39(54)44(61-11)34(6)45(57)51-38(46-50-24-26-63-46)27-35-17-14-13-15-18-35/h13-15,17-18,20-24,26,31,33-34,37-40,43-44H,12,16,19,25,27-30H2,1-11H3,(H,51,57)(H,52,59)/t33-,34+,37-,38-,39-,40+,43?,44+/m0/s1.

What are the key properties of (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

(4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate has a molecular weight of 890.20 g/mol, XLogP of 7.71, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl N-[(5S)-5-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 158323247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).