benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate

C30H38N4O6S — CID 174403687

IUPACbenzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1)C(=O)C2
InChIInChI=1S/C30H38N4O6S/c1-29(2)24-14-15-30(29,27(35)19-24)21-41(37,38)33-26(28(36)40-20-23-8-4-3-5-9-23)18-22-10-12-25(13-11-22)39-17-7-6-16-32-34-31/h3-5,8-13,24,26,33H,6-7,14-21H2,1-2H3/t24?,26-,30?/m0/s1
InChIKeyQBVLDAFZLFDCJC-OUZZWEIQSA-N
MW582.72 g/mol
LogP5.13
Rot. Bonds15

About benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate

benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate (PubChem CID 174403687) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
PubChem CID174403687
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Namebenzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1)C(=O)C2
InChIInChI=1S/C30H38N4O6S/c1-29(2)24-14-15-30(29,27(35)19-24)21-41(37,38)33-26(28(36)40-20-23-8-4-3-5-9-23)18-22-10-12-25(13-11-22)39-17-7-6-16-32-34-31/h3-5,8-13,24,26,33H,6-7,14-21H2,1-2H3/t24?,26-,30?/m0/s1
InChIKeyQBVLDAFZLFDCJC-OUZZWEIQSA-N
XLogP5.13
TPSA147.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 23576963
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418
(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
ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
CID 91067659
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
CID 11635903
CID 11635903
2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzamide
CID 7939190
CID 175872146
CID 175872146
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate (CID 174403687) is benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate is CC1(C)C2CCC1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN=[N+]=[N-])cc1)C(=O)OCc1ccccc1)C(=O)C2.
What is the InChIKey of benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate?
The InChIKey is QBVLDAFZLFDCJC-OUZZWEIQSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-29(2)24-14-15-30(29,27(35)19-24)21-41(37,38)33-26(28(36)40-20-23-8-4-3-5-9-23)18-22-10-12-25(13-11-22)39-17-7-6-16-32-34-31/h3-5,8-13,24,26,33H,6-7,14-21H2,1-2H3/t24?,26-,30?/m0/s1.
What are the key properties of benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate?
benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate has a molecular weight of 582.72 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoate is sourced from PubChem (CID 174403687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).