tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate

C33H57BN6O8 — CID 123988836

About tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate (PubChem CID 123988836) has the molecular formula C33H57BN6O8 and a molecular weight of 676.66 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate
• PubChem CID: 123988836
• Molecular Formula: C33H57BN6O8
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.43
• IUPAC Name: tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H57BN6O8/c1-20(2)16-27(34-47-26-19-22-18-25(32(22,6)7)33(26,8)48-34)37-28(42)21(12-11-14-36-29(35)38-40(44)45)17-24(41)23-13-9-10-15-39(23)30(43)46-31(3,4)5/h20-23,25-27H,9-19H2,1-8H3,(H,37,42)(H3,35,36,38)/t21-,22+,23-,25+,26-,27+,33+/m1/s1
• InChIKey: ONVIQONVDMPWGM-PXOFMTMWSA-N
• XLogP: 4.03
• TPSA: 187.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate (CID 123988836) is tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)[C@H]1CCCCN1C(=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 (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate?

The InChIKey is ONVIQONVDMPWGM-PXOFMTMWSA-N. The full InChI is InChI=1S/C33H57BN6O8/c1-20(2)16-27(34-47-26-19-22-18-25(32(22,6)7)33(26,8)48-34)37-28(42)21(12-11-14-36-29(35)38-40(44)45)17-24(41)23-13-9-10-15-39(23)30(43)46-31(3,4)5/h20-23,25-27H,9-19H2,1-8H3,(H,37,42)(H3,35,36,38)/t21-,22+,23-,25+,26-,27+,33+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate has a molecular weight of 676.66 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 123988836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).