tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H44ClN5O8S — CID 16727541

About tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 16727541) has the molecular formula C37H44ClN5O8S and a molecular weight of 754.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 16727541
• Molecular Formula: C37H44ClN5O8S
• Molecular Weight: 754.31 g/mol
• Exact Mass: 753.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2nc(Cl)cc3ccccc23)cc1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H44ClN5O8S/c1-8-23-20-37(23,33(46)43-52(48,49)25-17-18-25)42-30(44)28(40-31(45)29(35(2,3)4)41-34(47)51-36(5,6)7)21-13-15-24(16-14-21)50-32-26-12-10-9-11-22(26)19-27(38)39-32/h8-16,19,23,25,28-29H,1,17-18,20H2,2-7H3,(H,40,45)(H,41,47)(H,42,44)(H,43,46)/t23-,28-,29-,37-/m1/s1
• InChIKey: CKYDZVFLKFAFFC-DIEPYJDISA-N
• XLogP: 5.45
• TPSA: 181.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.31
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 16727541) is tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Oc2nc(Cl)cc3ccccc23)cc1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CKYDZVFLKFAFFC-DIEPYJDISA-N. The full InChI is InChI=1S/C37H44ClN5O8S/c1-8-23-20-37(23,33(46)43-52(48,49)25-17-18-25)42-30(44)28(40-31(45)29(35(2,3)4)41-34(47)51-36(5,6)7)21-13-15-24(16-14-21)50-32-26-12-10-9-11-22(26)19-27(38)39-32/h8-16,19,23,25,28-29H,1,17-18,20H2,2-7H3,(H,40,45)(H,41,47)(H,42,44)(H,43,46)/t23-,28-,29-,37-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 754.31 g/mol, XLogP of 5.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1R)-1-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 16727541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).