(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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

C26H42BN7O6 — CID 58301540

About (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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 58301540) has the molecular formula C26H42BN7O6 and a molecular weight of 559.48 g/mol. Its IUPAC name is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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: 58301540
• Molecular Formula: C26H42BN7O6
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.33
• IUPAC Name: (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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)c1cnc[nH]1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C26H42BN7O6/c1-15(2)9-22(27-39-21-12-17-11-20(25(17,3)4)26(21,5)40-27)32-23(36)16(10-19(35)18-13-29-14-31-18)7-6-8-30-24(28)33-34(37)38/h13-17,20-22H,6-12H2,1-5H3,(H,29,31)(H,32,36)(H3,28,30,33)/t16-,17-,20-,21-,22+,26+/m1/s1
• InChIKey: COOBWAJFJISBOH-REHVMQRJSA-N
• XLogP: 2.27
• TPSA: 186.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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]-2-[2-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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 58301540) is (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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)c1cnc[nH]1)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-(1H-imidazol-5-yl)-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 COOBWAJFJISBOH-REHVMQRJSA-N. The full InChI is InChI=1S/C26H42BN7O6/c1-15(2)9-22(27-39-21-12-17-11-20(25(17,3)4)26(21,5)40-27)32-23(36)16(10-19(35)18-13-29-14-31-18)7-6-8-30-24(28)33-34(37)38/h13-17,20-22H,6-12H2,1-5H3,(H,29,31)(H,32,36)(H3,28,30,33)/t16-,17-,20-,21-,22+,26+/m1/s1.

What are the key properties of (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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-(1H-imidazol-5-yl)-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 559.48 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(1H-imidazol-5-yl)-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 58301540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).