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

C34H54BN5O6 — CID 123524280

About (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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-(4-butylphenyl)-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 123524280) has the molecular formula C34H54BN5O6 and a molecular weight of 639.65 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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-(4-butylphenyl)-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: 123524280
• Molecular Formula: C34H54BN5O6
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.42
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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: CCCCc1ccc(CC(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C34H54BN5O6/c1-7-8-10-23-12-14-24(15-13-23)18-27(41)19-25(11-9-16-37-32(36)39-40(43)44)31(42)38-30(17-22(2)3)35-45-29-21-26-20-28(33(26,4)5)34(29,6)46-35/h12-15,22,25-26,28-30H,7-11,16-21H2,1-6H3,(H,38,42)(H3,36,37,39)/t25-,26+,28+,29-,30+,34+/m1/s1
• InChIKey: JOOPOAMKFJGIOU-HSZAEDAESA-N
• XLogP: 4.82
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	4.82
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-(4-butylphenyl)-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-(4-butylphenyl)-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 123524280) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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-(4-butylphenyl)-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-(4-butylphenyl)-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 CCCCc1ccc(CC(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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 JOOPOAMKFJGIOU-HSZAEDAESA-N. The full InChI is InChI=1S/C34H54BN5O6/c1-7-8-10-23-12-14-24(15-13-23)18-27(41)19-25(11-9-16-37-32(36)39-40(43)44)31(42)38-30(17-22(2)3)35-45-29-21-26-20-28(33(26,4)5)34(29,6)46-35/h12-15,22,25-26,28-30H,7-11,16-21H2,1-6H3,(H,38,42)(H3,36,37,39)/t25-,26+,28+,29-,30+,34+/m1/s1.

What are the key properties of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-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-(4-butylphenyl)-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 639.65 g/mol, XLogP of 4.82, 17 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-(4-butylphenyl)-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 123524280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).