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

C30H45BClN5O6 — CID 123850966

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

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide (PubChem CID 123850966) has the molecular formula C30H45BClN5O6 and a molecular weight of 617.98 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide
• PubChem CID: 123850966
• Molecular Formula: C30H45BClN5O6
• Molecular Weight: 617.98 g/mol
• Exact Mass: 617.32
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)Cc1ccccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C30H45BClN5O6/c1-18(2)13-26(31-42-25-17-21-16-24(29(21,3)4)30(25,5)43-31)35-27(39)20(10-8-12-34-28(33)36-37(40)41)15-22(38)14-19-9-6-7-11-23(19)32/h6-7,9,11,18,20-21,24-26H,8,10,12-17H2,1-5H3,(H,35,39)(H3,33,34,36)/t20-,21+,24+,25-,26+,30+/m1/s1
• InChIKey: GIFBYBGHAGPELA-HOPGEKSNSA-N
• XLogP: 4.13
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.98
LogP ≤ 5	4.13
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)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide?

The IUPAC name of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide (CID 123850966) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide.

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

The canonical SMILES for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)Cc1ccccc1Cl)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]-5-(2-chlorophenyl)-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]-4-oxopentanamide?

The InChIKey is GIFBYBGHAGPELA-HOPGEKSNSA-N. The full InChI is InChI=1S/C30H45BClN5O6/c1-18(2)13-26(31-42-25-17-21-16-24(29(21,3)4)30(25,5)43-31)35-27(39)20(10-8-12-34-28(33)36-37(40)41)15-22(38)14-19-9-6-7-11-23(19)32/h6-7,9,11,18,20-21,24-26H,8,10,12-17H2,1-5H3,(H,35,39)(H3,33,34,36)/t20-,21+,24+,25-,26+,30+/m1/s1.

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

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide has a molecular weight of 617.98 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(2-chlorophenyl)-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]-4-oxopentanamide is sourced from PubChem (CID 123850966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).