(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide

C30H45BBrN5O7 — CID 58301513

About (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide (PubChem CID 58301513) has the molecular formula C30H45BBrN5O7 and a molecular weight of 678.43 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide
• PubChem CID: 58301513
• Molecular Formula: C30H45BBrN5O7
• Molecular Weight: 678.43 g/mol
• Exact Mass: 677.26
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)COc1ccc(Br)cc1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C30H45BBrN5O7/c1-18(2)13-26(31-43-25-16-20-15-24(29(20,3)4)30(25,5)44-31)35-27(39)19(7-6-12-34-28(33)36-37(40)41)14-22(38)17-42-23-10-8-21(32)9-11-23/h8-11,18-20,24-26H,6-7,12-17H2,1-5H3,(H,35,39)(H3,33,34,36)/t19-,20-,24-,25-,26+,30+/m1/s1
• InChIKey: GMUPBXQAFUSOQE-NKTZVUIASA-N
• XLogP: 4.08
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide?

The IUPAC name of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide (CID 58301513) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide.

What is the SMILES notation for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide?

The canonical SMILES for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)COc1ccc(Br)cc1)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]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide?

The InChIKey is GMUPBXQAFUSOQE-NKTZVUIASA-N. The full InChI is InChI=1S/C30H45BBrN5O7/c1-18(2)13-26(31-43-25-16-20-15-24(29(20,3)4)30(25,5)44-31)35-27(39)19(7-6-12-34-28(33)36-37(40)41)14-22(38)17-42-23-10-8-21(32)9-11-23/h8-11,18-20,24-26H,6-7,12-17H2,1-5H3,(H,35,39)(H3,33,34,36)/t19-,20-,24-,25-,26+,30+/m1/s1.

What are the key properties of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide?

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide has a molecular weight of 678.43 g/mol, XLogP of 4.08, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-bromophenoxy)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide is sourced from PubChem (CID 58301513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).