(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide

C32H59BN6O8S — CID 123180871

About (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide (PubChem CID 123180871) has the molecular formula C32H59BN6O8S and a molecular weight of 698.74 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide
• PubChem CID: 123180871
• Molecular Formula: C32H59BN6O8S
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.42
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide
• SMILES: CCS(=O)(=O)NCCCCCCCC(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])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/C32H59BN6O8S/c1-7-48(44,45)36-17-12-10-8-9-11-15-25(40)19-23(14-13-16-35-30(34)38-39(42)43)29(41)37-28(18-22(2)3)33-46-27-21-24-20-26(31(24,4)5)32(27,6)47-33/h22-24,26-28,36H,7-21H2,1-6H3,(H,37,41)(H3,34,35,38)/t23-,24+,26+,27-,28+,32+/m1/s1
• InChIKey: XQXXBERGMHESCA-DTHSITPHSA-N
• XLogP: 3.52
• TPSA: 204.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
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 (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide?

The IUPAC name of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide (CID 123180871) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide.

What is the SMILES notation for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide?

The canonical SMILES for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide is CCS(=O)(=O)NCCCCCCCC(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])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 (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide?

The InChIKey is XQXXBERGMHESCA-DTHSITPHSA-N. The full InChI is InChI=1S/C32H59BN6O8S/c1-7-48(44,45)36-17-12-10-8-9-11-15-25(40)19-23(14-13-16-35-30(34)38-39(42)43)29(41)37-28(18-22(2)3)33-46-27-21-24-20-26(31(24,4)5)32(27,6)47-33/h22-24,26-28,36H,7-21H2,1-6H3,(H,37,41)(H3,34,35,38)/t23-,24+,26+,27-,28+,32+/m1/s1.

What are the key properties of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide?

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide has a molecular weight of 698.74 g/mol, XLogP of 3.52, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-11-(ethylsulfonylamino)-N-[(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]-4-oxoundecanamide is sourced from PubChem (CID 123180871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).