(E,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]-4-oxotetradec-5-enamide

C33H58BN5O6 — CID 123593868

About (E,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]-4-oxotetradec-5-enamide

(E,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]-4-oxotetradec-5-enamide (PubChem CID 123593868) has the molecular formula C33H58BN5O6 and a molecular weight of 631.67 g/mol. Its IUPAC name is (E,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]-4-oxotetradec-5-enamide.

Molecular Properties

• Compound Name: (E,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]-4-oxotetradec-5-enamide
• PubChem CID: 123593868
• Molecular Formula: C33H58BN5O6
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.45
• IUPAC Name: (E,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]-4-oxotetradec-5-enamide
• SMILES: CCCCCCCC/C=C/C(=O)C[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/C33H58BN5O6/c1-7-8-9-10-11-12-13-14-17-26(40)20-24(16-15-18-36-31(35)38-39(42)43)30(41)37-29(19-23(2)3)34-44-28-22-25-21-27(32(25,4)5)33(28,6)45-34/h14,17,23-25,27-29H,7-13,15-16,18-22H2,1-6H3,(H,37,41)(H3,35,36,38)/b17-14+/t24-,25+,27+,28-,29+,33+/m1/s1
• InChIKey: BXCSDOXDSGEWAU-DFPFLFKZSA-N
• XLogP: 5.54
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	5.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,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]-4-oxotetradec-5-enamide?

The IUPAC name of (E,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]-4-oxotetradec-5-enamide (CID 123593868) is (E,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]-4-oxotetradec-5-enamide.

What is the SMILES notation for (E,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]-4-oxotetradec-5-enamide?

The canonical SMILES for (E,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]-4-oxotetradec-5-enamide is CCCCCCCC/C=C/C(=O)C[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 (E,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]-4-oxotetradec-5-enamide?

The InChIKey is BXCSDOXDSGEWAU-DFPFLFKZSA-N. The full InChI is InChI=1S/C33H58BN5O6/c1-7-8-9-10-11-12-13-14-17-26(40)20-24(16-15-18-36-31(35)38-39(42)43)30(41)37-29(19-23(2)3)34-44-28-22-25-21-27(32(25,4)5)33(28,6)45-34/h14,17,23-25,27-29H,7-13,15-16,18-22H2,1-6H3,(H,37,41)(H3,35,36,38)/b17-14+/t24-,25+,27+,28-,29+,33+/m1/s1.

What are the key properties of (E,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]-4-oxotetradec-5-enamide?

(E,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]-4-oxotetradec-5-enamide has a molecular weight of 631.67 g/mol, XLogP of 5.54, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,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]-4-oxotetradec-5-enamide is sourced from PubChem (CID 123593868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).