tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate

C46H49FN4O5S — CID 57293495

IUPACtert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O)cccc21
InChIInChI=1S/C46H49FN4O5S/c1-45(2,3)56-44(54)50-51(28-14-30-57-46(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35)40-27-29-55-41-37(40)21-13-22-38(41)43(53)49-39(42(48)52)31-32-23-25-36(47)26-24-32/h4-13,15-26,39-40H,14,27-31H2,1-3H3,(H2,48,52)(H,49,53)(H,50,54)/t39-,40-/m0/s1
InChIKeyFHJLVIIWOXVBPI-ZAQUEYBZSA-N
MW788.99 g/mol
LogP8.33
Rot. Bonds15

About tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate

tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate (PubChem CID 57293495) has the molecular formula C46H49FN4O5S and a molecular weight of 788.99 g/mol. Its IUPAC name is tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate
PubChem CID57293495
Molecular FormulaC46H49FN4O5S
Molecular Weight788.99 g/mol
Exact Mass788.34
IUPAC Nametert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O)cccc21
InChIInChI=1S/C46H49FN4O5S/c1-45(2,3)56-44(54)50-51(28-14-30-57-46(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35)40-27-29-55-41-37(40)21-13-22-38(41)43(53)49-39(42(48)52)31-32-23-25-36(47)26-24-32/h4-13,15-26,39-40H,14,27-31H2,1-3H3,(H2,48,52)(H,49,53)(H,50,54)/t39-,40-/m0/s1
InChIKeyFHJLVIIWOXVBPI-ZAQUEYBZSA-N
XLogP8.33
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 57000347
tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57295528
(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57229238
4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70288188
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
(4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57183856
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-phenylpropanamide
CID 95288076
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57191076
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]-2-methylsulfanylimidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57181780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate (CID 57293495) is tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate is CC(C)(C)OC(=O)NN(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O)cccc21.
What is the InChIKey of tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate?
The InChIKey is FHJLVIIWOXVBPI-ZAQUEYBZSA-N. The full InChI is InChI=1S/C46H49FN4O5S/c1-45(2,3)56-44(54)50-51(28-14-30-57-46(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35)40-27-29-55-41-37(40)21-13-22-38(41)43(53)49-39(42(48)52)31-32-23-25-36(47)26-24-32/h4-13,15-26,39-40H,14,27-31H2,1-3H3,(H2,48,52)(H,49,53)(H,50,54)/t39-,40-/m0/s1.
What are the key properties of tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate?
tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate has a molecular weight of 788.99 g/mol, XLogP of 8.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate is sourced from PubChem (CID 57293495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).