tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate

C24H34N2O4S — CID 69412413

IUPACtert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate
SMILESCOc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)CCSC[C@H]2CC3C=C[C@@H]2C3)cc1
InChIInChI=1S/C24H34N2O4S/c1-24(2,3)30-23(28)25-26(15-17-6-9-21(29-4)10-7-17)22(27)11-12-31-16-20-14-18-5-8-19(20)13-18/h5-10,18-20H,11-16H2,1-4H3,(H,25,28)/t18?,19-,20-/m1/s1
InChIKeyOASDBRUQGJLNEB-FXJNCMGBSA-N
MW446.61 g/mol
LogP4.80
Rot. Bonds8

About tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate

tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate (PubChem CID 69412413) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate
PubChem CID69412413
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Nametert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate
SMILESCOc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)CCSC[C@H]2CC3C=C[C@@H]2C3)cc1
InChIInChI=1S/C24H34N2O4S/c1-24(2,3)30-23(28)25-26(15-17-6-9-21(29-4)10-7-17)22(27)11-12-31-16-20-14-18-5-8-19(20)13-18/h5-10,18-20H,11-16H2,1-4H3,(H,25,28)/t18?,19-,20-/m1/s1
InChIKeyOASDBRUQGJLNEB-FXJNCMGBSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 99794235
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
(2R)-6-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 166665028
tert-butyl N-[ethyl-[2-(3-methoxyphenyl)acetyl]amino]carbamate
CID 129055492
methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 69494840
tert-butyl N-[ethylcarbamoyl(naphthalen-2-ylmethyl)amino]carbamate
CID 59015897
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613410

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate (CID 69412413) is tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate is COc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)CCSC[C@H]2CC3C=C[C@@H]2C3)cc1.
What is the InChIKey of tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate?
The InChIKey is OASDBRUQGJLNEB-FXJNCMGBSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-24(2,3)30-23(28)25-26(15-17-6-9-21(29-4)10-7-17)22(27)11-12-31-16-20-14-18-5-8-19(20)13-18/h5-10,18-20H,11-16H2,1-4H3,(H,25,28)/t18?,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate?
tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate has a molecular weight of 446.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S,2S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]propanoyl-[(4-methoxyphenyl)methyl]amino]carbamate is sourced from PubChem (CID 69412413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).