(2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide

C28H43BN6O6 — CID 58301556

About (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide

(2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide (PubChem CID 58301556) has the molecular formula C28H43BN6O6 and a molecular weight of 570.50 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide
• PubChem CID: 58301556
• Molecular Formula: C28H43BN6O6
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.33
• IUPAC Name: (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)c1ccccn1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C28H43BN6O6/c1-17(2)13-24(29-40-23-16-19-15-22(27(19,3)4)28(23,5)41-29)33-25(37)18(9-8-12-32-26(30)34-35(38)39)14-21(36)20-10-6-7-11-31-20/h6-7,10-11,17-19,22-24H,8-9,12-16H2,1-5H3,(H,33,37)(H3,30,32,34)/t18-,19-,22-,23-,24+,28+/m1/s1
• InChIKey: DBKVHHGKAOXGDO-JDCLQBDQSA-N
• XLogP: 2.95
• TPSA: 171.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	2.95
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)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide?

The IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide (CID 58301556) is (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide.

What is the SMILES notation for (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide?

The canonical SMILES for (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)c1ccccn1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide?

The InChIKey is DBKVHHGKAOXGDO-JDCLQBDQSA-N. The full InChI is InChI=1S/C28H43BN6O6/c1-17(2)13-24(29-40-23-16-19-15-22(27(19,3)4)28(23,5)41-29)33-25(37)18(9-8-12-32-26(30)34-35(38)39)14-21(36)20-10-6-7-11-31-20/h6-7,10-11,17-19,22-24H,8-9,12-16H2,1-5H3,(H,33,37)(H3,30,32,34)/t18-,19-,22-,23-,24+,28+/m1/s1.

What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide?

(2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide has a molecular weight of 570.50 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino(nitramido)methylidene]amino]-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]-2-(2-oxo-2-pyridin-2-ylethyl)pentanamide is sourced from PubChem (CID 58301556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).