3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid

C25H38N4O5S — CID 23576963

IUPAC3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
SMILESC=C1CC2CCC1(CS(=O)(=O)NC(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O)C2(C)C
InChIInChI=1S/C25H38N4O5S/c1-17-14-19-10-11-25(17,24(19,2)3)16-35(32,33)29-21(22(30)31)15-18-6-8-20(9-7-18)34-13-5-4-12-28-23(26)27/h6-9,19,21,29H,1,4-5,10-16H2,2-3H3,(H,30,31)(H4,26,27,28)
InChIKeySFCTUBJFFOYPFV-UHFFFAOYSA-N
MW506.67 g/mol
LogP2.42
Rot. Bonds13

About 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid

3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid (PubChem CID 23576963) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
PubChem CID23576963
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC Name3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
SMILESC=C1CC2CCC1(CS(=O)(=O)NC(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O)C2(C)C
InChIInChI=1S/C25H38N4O5S/c1-17-14-19-10-11-25(17,24(19,2)3)16-35(32,33)29-21(22(30)31)15-18-6-8-20(9-7-18)34-13-5-4-12-28-23(26)27/h6-9,19,21,29H,1,4-5,10-16H2,2-3H3,(H,30,31)(H4,26,27,28)
InChIKeySFCTUBJFFOYPFV-UHFFFAOYSA-N
XLogP2.42
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 59925521
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
CID 174403687
(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70097707
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70098626
2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
CID 77333969

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid (CID 23576963) is 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid is C=C1CC2CCC1(CS(=O)(=O)NC(Cc1ccc(OCCCCN=C(N)N)cc1)C(=O)O)C2(C)C.
What is the InChIKey of 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
The InChIKey is SFCTUBJFFOYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-17-14-19-10-11-25(17,24(19,2)3)16-35(32,33)29-21(22(30)31)15-18-6-8-20(9-7-18)34-13-5-4-12-28-23(26)27/h6-9,19,21,29H,1,4-5,10-16H2,2-3H3,(H,30,31)(H4,26,27,28).
What are the key properties of 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid?
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid has a molecular weight of 506.67 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 23576963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).