tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

C36H58BN3O7 — CID 175666541

About tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 175666541) has the molecular formula C36H58BN3O7 and a molecular weight of 655.69 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 175666541
• Molecular Formula: C36H58BN3O7
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.44
• IUPAC Name: tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C36H58BN3O7/c1-11-22(4)29(40-32(43)30(41)25(18-23-15-13-12-14-16-23)38-33(44)45-34(5,6)7)31(42)39-28(17-21(2)3)37-46-27-20-24-19-26(35(24,8)9)36(27,10)47-37/h12-16,21-22,24-30,41H,11,17-20H2,1-10H3,(H,38,44)(H,39,42)(H,40,43)/t22-,24-,25+,26-,27+,28-,29-,30-,36-/m0/s1
• InChIKey: ALVFACDUECLKAX-WCEXGJMASA-N
• XLogP: 4.81
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
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 N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 175666541) is tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is ALVFACDUECLKAX-WCEXGJMASA-N. The full InChI is InChI=1S/C36H58BN3O7/c1-11-22(4)29(40-32(43)30(41)25(18-23-15-13-12-14-16-23)38-33(44)45-34(5,6)7)31(42)39-28(17-21(2)3)37-46-27-20-24-19-26(35(24,8)9)36(27,10)47-37/h12-16,21-22,24-30,41H,11,17-20H2,1-10H3,(H,38,44)(H,39,42)(H,40,43)/t22-,24-,25+,26-,27+,28-,29-,30-,36-/m0/s1.

What are the key properties of tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 655.69 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 175666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).