(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide

C25H44BN7O7 — CID 66742456

About (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide

(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide (PubChem CID 66742456) has the molecular formula C25H44BN7O7 and a molecular weight of 565.48 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide
• PubChem CID: 66742456
• Molecular Formula: C25H44BN7O7
• Molecular Weight: 565.48 g/mol
• Exact Mass: 565.34
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide
• SMILES: CC(=O)NCC(=O)N[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/C25H44BN7O7/c1-14(2)10-20(26-39-19-12-16-11-18(24(16,4)5)25(19,6)40-26)31-22(36)17(30-21(35)13-29-15(3)34)8-7-9-28-23(27)32-33(37)38/h14,16-20H,7-13H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H3,27,28,32)/t16-,17-,18-,19+,20-,25-/m0/s1
• InChIKey: GNSGDBVJIRRYCW-XEDJGDCNSA-N
• XLogP: 0.28
• TPSA: 199.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
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 (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide?

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide (CID 66742456) is (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide.

What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide?

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide is CC(=O)NCC(=O)N[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 (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide?

The InChIKey is GNSGDBVJIRRYCW-XEDJGDCNSA-N. The full InChI is InChI=1S/C25H44BN7O7/c1-14(2)10-20(26-39-19-12-16-11-18(24(16,4)5)25(19,6)40-26)31-22(36)17(30-21(35)13-29-15(3)34)8-7-9-28-23(27)32-33(37)38/h14,16-20H,7-13H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H3,27,28,32)/t16-,17-,18-,19+,20-,25-/m0/s1.

What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide?

(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide has a molecular weight of 565.48 g/mol, XLogP of 0.28, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]amino]-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]pentanamide is sourced from PubChem (CID 66742456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).