tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate

C24H44BN3O7S — CID 70338063

About tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate (PubChem CID 70338063) has the molecular formula C24H44BN3O7S and a molecular weight of 529.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate
• PubChem CID: 70338063
• Molecular Formula: C24H44BN3O7S
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.30
• IUPAC Name: tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CNS(C)(=O)=O)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C24H44BN3O7S/c1-14(2)10-19(25-34-18-12-15-11-17(23(15,6)7)24(18,8)35-25)28-20(29)16(13-26-36(9,31)32)27-21(30)33-22(3,4)5/h14-19,26H,10-13H2,1-9H3,(H,27,30)(H,28,29)/t15-,16-,17-,18+,19-,24-/m0/s1
• InChIKey: RFANULFNXRJLKD-FPTCARLDSA-N
• XLogP: 2.23
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
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-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate (CID 70338063) is tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CNS(C)(=O)=O)NC(=O)OC(C)(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-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate?

The InChIKey is RFANULFNXRJLKD-FPTCARLDSA-N. The full InChI is InChI=1S/C24H44BN3O7S/c1-14(2)10-19(25-34-18-12-15-11-17(23(15,6)7)24(18,8)35-25)28-20(29)16(13-26-36(9,31)32)27-21(30)33-22(3,4)5/h14-19,26H,10-13H2,1-9H3,(H,27,30)(H,28,29)/t15-,16-,17-,18+,19-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate has a molecular weight of 529.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(methanesulfonamido)-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-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70338063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).