(2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide

C26H44BN5O6 — CID 58301522

About (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide

(2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide (PubChem CID 58301522) has the molecular formula C26H44BN5O6 and a molecular weight of 533.48 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide
• PubChem CID: 58301522
• Molecular Formula: C26H44BN5O6
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.34
• IUPAC Name: (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)C1CC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C26H44BN5O6/c1-15(2)11-22(27-37-21-14-18-13-20(25(18,3)4)26(21,5)38-27)30-23(34)17(12-19(33)16-8-9-16)7-6-10-29-24(28)31-32(35)36/h15-18,20-22H,6-14H2,1-5H3,(H,30,34)(H3,28,29,31)/t17-,18-,20-,21-,22+,26+/m1/s1
• InChIKey: RCZIUPCSTDJUEF-OPUNPOEGSA-N
• XLogP: 2.65
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide?

The IUPAC name of (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide (CID 58301522) is (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide.

What is the SMILES notation for (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide?

The canonical SMILES for (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)C1CC1)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]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide?

The InChIKey is RCZIUPCSTDJUEF-OPUNPOEGSA-N. The full InChI is InChI=1S/C26H44BN5O6/c1-15(2)11-22(27-37-21-14-18-13-20(25(18,3)4)26(21,5)38-27)30-23(34)17(12-19(33)16-8-9-16)7-6-10-29-24(28)31-32(35)36/h15-18,20-22H,6-14H2,1-5H3,(H,30,34)(H3,28,29,31)/t17-,18-,20-,21-,22+,26+/m1/s1.

What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide?

(2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide has a molecular weight of 533.48 g/mol, XLogP of 2.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino(nitramido)methylidene]amino]-2-(2-cyclopropyl-2-oxoethyl)-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]pentanamide is sourced from PubChem (CID 58301522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).