tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate

C33H59BN6O6 — CID 90088326

About tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate (PubChem CID 90088326) has the molecular formula C33H59BN6O6 and a molecular weight of 646.68 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 90088326
• Molecular Formula: C33H59BN6O6
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.46
• IUPAC Name: tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)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/C33H59BN6O6/c1-20(2)16-26(34-45-25-18-22-17-24(32(22,6)7)33(25,8)46-34)39-28(42)23(13-10-14-37-29(35)36-9)38-27(41)21-12-11-15-40(19-21)30(43)44-31(3,4)5/h20-26H,10-19H2,1-9H3,(H,38,41)(H,39,42)(H3,35,36,37)/t21?,22-,23-,24-,25+,26-,33-/m0/s1
• InChIKey: ZJASAITZSVVTGP-NAYLYELJSA-N
• XLogP: 3.23
• TPSA: 156.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate (CID 90088326) is tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate is C/N=C(\N)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)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 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate?

The InChIKey is ZJASAITZSVVTGP-NAYLYELJSA-N. The full InChI is InChI=1S/C33H59BN6O6/c1-20(2)16-26(34-45-25-18-22-17-24(32(22,6)7)33(25,8)46-34)39-28(42)23(13-10-14-37-29(35)36-9)38-27(41)21-12-11-15-40(19-21)30(43)44-31(3,4)5/h20-26H,10-19H2,1-9H3,(H,38,41)(H,39,42)(H3,35,36,37)/t21?,22-,23-,24-,25+,26-,33-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate has a molecular weight of 646.68 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-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]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90088326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).