tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate

C38H50BCl2N3O7 — CID 142596103

About tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 142596103) has the molecular formula C38H50BCl2N3O7 and a molecular weight of 742.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 142596103
• Molecular Formula: C38H50BCl2N3O7
• Molecular Weight: 742.55 g/mol
• Exact Mass: 741.31
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C38H50BCl2N3O7/c1-36(2,3)49-35(47)44-16-10-13-26(44)21-48-22-29(42-33(45)27-20-25(40)14-15-28(27)41)34(46)43-32(17-23-11-8-7-9-12-23)39-50-31-19-24-18-30(37(24,4)5)38(31,6)51-39/h7-9,11-12,14-15,20,24,26,29-32H,10,13,16-19,21-22H2,1-6H3,(H,42,45)(H,43,46)/t24-,26-,29+,30+,31-,32+,38+/m1/s1
• InChIKey: AHIDYMVWBSZSGR-YHUONOSSSA-N
• XLogP: 6.50
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.55
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate (CID 142596103) is tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is AHIDYMVWBSZSGR-YHUONOSSSA-N. The full InChI is InChI=1S/C38H50BCl2N3O7/c1-36(2,3)49-35(47)44-16-10-13-26(44)21-48-22-29(42-33(45)27-20-25(40)14-15-28(27)41)34(46)43-32(17-23-11-8-7-9-12-23)39-50-31-19-24-18-30(37(24,4)5)38(31,6)51-39/h7-9,11-12,14-15,20,24,26,29-32H,10,13,16-19,21-22H2,1-6H3,(H,42,45)(H,43,46)/t24-,26-,29+,30+,31-,32+,38+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 742.55 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).