tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C33H56BN3O6 — CID 70947962

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70947962) has the molecular formula C33H56BN3O6 and a molecular weight of 601.64 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70947962
• Molecular Formula: C33H56BN3O6
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.43
• IUPAC Name: tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H56BN3O6/c1-9-13-26(34-42-25-18-22-17-24(32(22,6)7)33(25,8)43-34)35-28(38)23-16-20(2)19-37(23)29(39)27(21-14-11-10-12-15-21)36-30(40)41-31(3,4)5/h20-27H,9-19H2,1-8H3,(H,35,38)(H,36,40)/t20-,22+,23+,24+,25-,26+,27+,33+/m1/s1
• InChIKey: CYGGSAARBSSHKB-GABVVMAESA-N
• XLogP: 5.25
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70947962) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is CYGGSAARBSSHKB-GABVVMAESA-N. The full InChI is InChI=1S/C33H56BN3O6/c1-9-13-26(34-42-25-18-22-17-24(32(22,6)7)33(25,8)43-34)35-28(38)23-16-20(2)19-37(23)29(39)27(21-14-11-10-12-15-21)36-30(40)41-31(3,4)5/h20-27H,9-19H2,1-8H3,(H,35,38)(H,36,40)/t20-,22+,23+,24+,25-,26+,27+,33+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 601.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4R)-4-methyl-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70947962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).