(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide

C34H48BN5O7 — CID 123592607

About (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide (PubChem CID 123592607) has the molecular formula C34H48BN5O7 and a molecular weight of 649.60 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide
• PubChem CID: 123592607
• Molecular Formula: C34H48BN5O7
• Molecular Weight: 649.60 g/mol
• Exact Mass: 649.36
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)COc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H48BN5O7/c1-21(2)15-30(35-46-29-19-25-18-28(33(25,3)4)34(29,5)47-35)38-31(42)24(11-8-14-37-32(36)39-40(43)44)16-26(41)20-45-27-13-12-22-9-6-7-10-23(22)17-27/h6-7,9-10,12-13,17,21,24-25,28-30H,8,11,14-16,18-20H2,1-5H3,(H,38,42)(H3,36,37,39)/t24-,25+,28+,29-,30+,34+/m1/s1
• InChIKey: AZHGJZMGQSJPSX-NOCARNKOSA-N
• XLogP: 4.47
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	4.47
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)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide?

The IUPAC name of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide (CID 123592607) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide.

What is the SMILES notation for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide?

The canonical SMILES for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)COc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide?

The InChIKey is AZHGJZMGQSJPSX-NOCARNKOSA-N. The full InChI is InChI=1S/C34H48BN5O7/c1-21(2)15-30(35-46-29-19-25-18-28(33(25,3)4)34(29,5)47-35)38-31(42)24(11-8-14-37-32(36)39-40(43)44)16-26(41)20-45-27-13-12-22-9-6-7-10-23(22)17-27/h6-7,9-10,12-13,17,21,24-25,28-30H,8,11,14-16,18-20H2,1-5H3,(H,38,42)(H3,36,37,39)/t24-,25+,28+,29-,30+,34+/m1/s1.

What are the key properties of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide?

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide has a molecular weight of 649.60 g/mol, XLogP of 4.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-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]-5-naphthalen-2-yloxy-4-oxopentanamide is sourced from PubChem (CID 123592607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).