tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H51N5O8S — CID 88872027

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88872027) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88872027
• Molecular Formula: C37H51N5O8S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.35
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C/C=C(/NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C(C)(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H51N5O8S/c1-11-12-27(30(43)41-51(47,48)25-14-15-25)39-31(44)28-20-24(49-32-26-16-13-23(35(2,3)4)19-22(26)17-18-38-32)21-42(28)33(45)29(36(5,6)7)40-34(46)50-37(8,9)10/h11-13,16-19,24-25,28-29H,1,14-15,20-21H2,2-10H3,(H,39,44)(H,40,46)(H,41,43)/b27-12+/t24-,28+,29-/m1/s1
• InChIKey: COTNNQJKMQNWIS-VBZYANLBSA-N
• XLogP: 4.61
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88872027) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C/C=C(/NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C(C)(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is COTNNQJKMQNWIS-VBZYANLBSA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-11-12-27(30(43)41-51(47,48)25-14-15-25)39-31(44)28-20-24(49-32-26-16-13-23(35(2,3)4)19-22(26)17-18-38-32)21-42(28)33(45)29(36(5,6)7)40-34(46)50-37(8,9)10/h11-13,16-19,24-25,28-29H,1,14-15,20-21H2,2-10H3,(H,39,44)(H,40,46)(H,41,43)/b27-12+/t24-,28+,29-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 725.91 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-(6-tert-butylisoquinolin-1-yl)oxy-2-[[(2E)-1-(cyclopropylsulfonylamino)-1-oxopenta-2,4-dien-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88872027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).