N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide

C31H43BN6O6 — CID 11786789

About N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide

N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide (PubChem CID 11786789) has the molecular formula C31H43BN6O6 and a molecular weight of 606.53 g/mol. Its IUPAC name is N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide
• PubChem CID: 11786789
• Molecular Formula: C31H43BN6O6
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.33
• IUPAC Name: N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C31H43BN6O6/c1-18(2)14-26(32-43-25-17-22-16-24(30(22,3)4)31(25,5)44-32)36-28(40)23(12-13-34-29(33)37-38(41)42)35-27(39)21-11-10-19-8-6-7-9-20(19)15-21/h6-11,15,18,22-26H,12-14,16-17H2,1-5H3,(H,35,39)(H,36,40)(H3,33,34,37)/t22-,23-,24-,25+,26-,31-/m0/s1
• InChIKey: OTIBGANQPZZQGX-CYCPZHCKSA-N
• XLogP: 3.22
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide (CID 11786789) is N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide?

The InChIKey is OTIBGANQPZZQGX-CYCPZHCKSA-N. The full InChI is InChI=1S/C31H43BN6O6/c1-18(2)14-26(32-43-25-17-22-16-24(30(22,3)4)31(25,5)44-32)36-28(40)23(12-13-34-29(33)37-38(41)42)35-27(39)21-11-10-19-8-6-7-9-20(19)15-21/h6-11,15,18,22-26H,12-14,16-17H2,1-5H3,(H,35,39)(H,36,40)(H3,33,34,37)/t22-,23-,24-,25+,26-,31-/m0/s1.

What are the key properties of N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide?

N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide has a molecular weight of 606.53 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 11786789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).