tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate

C43H64BN5O11 — CID 153367908

About tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 153367908) has the molecular formula C43H64BN5O11 and a molecular weight of 837.82 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 153367908
• Molecular Formula: C43H64BN5O11
• Molecular Weight: 837.82 g/mol
• Exact Mass: 837.47
• IUPAC Name: tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C2CCN(C(=O)OC(C)(C)C)CC2)C(=O)C1=O
• InChI: InChI=1S/C43H64BN5O11/c1-12-47-20-21-49(36(52)35(47)51)38(54)46-32(25-16-18-48(19-17-25)39(55)58-41(5,6)7)34(50)45-31(44-59-30-24-27-23-29(42(27,8)9)43(30,10)60-44)22-26-14-13-15-28(33(26)56-11)37(53)57-40(2,3)4/h13-15,25,27,29-32H,12,16-24H2,1-11H3,(H,45,50)(H,46,54)/t27-,29-,30+,31-,32?,43-/m0/s1
• InChIKey: NOZWFNVEKDPHMY-AXNICKNKSA-N
• XLogP: 4.36
• TPSA: 182.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.82
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 153367908) is tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C2CCN(C(=O)OC(C)(C)C)CC2)C(=O)C1=O.

What is the InChIKey of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is NOZWFNVEKDPHMY-AXNICKNKSA-N. The full InChI is InChI=1S/C43H64BN5O11/c1-12-47-20-21-49(36(52)35(47)51)38(54)46-32(25-16-18-48(19-17-25)39(55)58-41(5,6)7)34(50)45-31(44-59-30-24-27-23-29(42(27,8)9)43(30,10)60-44)22-26-14-13-15-28(33(26)56-11)37(53)57-40(2,3)4/h13-15,25,27,29-32H,12,16-24H2,1-11H3,(H,45,50)(H,46,54)/t27-,29-,30+,31-,32?,43-/m0/s1.

What are the key properties of tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 837.82 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 153367908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).