[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid

C27H36BN5O4 — CID 70273105

IUPAC[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C1(C(=O)NC2c3ccccc3CCc3ccccc32)CCCC1)B(O)O
InChIInChI=1S/C27H36BN5O4/c29-26(30)31-17-7-12-22(28(36)37)32-24(34)27(15-5-6-16-27)25(35)33-23-20-10-3-1-8-18(20)13-14-19-9-2-4-11-21(19)23/h1-4,8-11,22-23,36-37H,5-7,12-17H2,(H,32,34)(H,33,35)(H4,29,30,31)/t22-/m0/s1
InChIKeyVRFNSXDTDDYYJX-QFIPXVFZSA-N
MW505.43 g/mol
LogP1.10
Rot. Bonds9

About [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid

[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (PubChem CID 70273105) has the molecular formula C27H36BN5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
PubChem CID70273105
Molecular FormulaC27H36BN5O4
Molecular Weight505.43 g/mol
Exact Mass505.29
IUPAC Name[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
SMILESNC(N)=NCCC[C@H](NC(=O)C1(C(=O)NC2c3ccccc3CCc3ccccc32)CCCC1)B(O)O
InChIInChI=1S/C27H36BN5O4/c29-26(30)31-17-7-12-22(28(36)37)32-24(34)27(15-5-6-16-27)25(35)33-23-20-10-3-1-8-18(20)13-14-19-9-2-4-11-21(19)23/h1-4,8-11,22-23,36-37H,5-7,12-17H2,(H,32,34)(H,33,35)(H4,29,30,31)/t22-/m0/s1
InChIKeyVRFNSXDTDDYYJX-QFIPXVFZSA-N
XLogP1.10
TPSA163.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid (CID 70273105) is [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is NC(N)=NCCC[C@H](NC(=O)C1(C(=O)NC2c3ccccc3CCc3ccccc32)CCCC1)B(O)O.
What is the InChIKey of [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
The InChIKey is VRFNSXDTDDYYJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36BN5O4/c29-26(30)31-17-7-12-22(28(36)37)32-24(34)27(15-5-6-16-27)25(35)33-23-20-10-3-1-8-18(20)13-14-19-9-2-4-11-21(19)23/h1-4,8-11,22-23,36-37H,5-7,12-17H2,(H,32,34)(H,33,35)(H4,29,30,31)/t22-/m0/s1.
What are the key properties of [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid?
[(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid has a molecular weight of 505.43 g/mol, XLogP of 1.10, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(diaminomethylideneamino)-1-[[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 70273105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).