tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C46H49N5O9S — CID 16727538

IUPACtert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31-,39+,40-,46-/m1/s1
InChIKeyNURIGZLIJXUCIY-JADNITSJSA-N
MW847.99 g/mol
LogP6.98
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 16727538) has the molecular formula C46H49N5O9S and a molecular weight of 847.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID16727538
Molecular FormulaC46H49N5O9S
Molecular Weight847.99 g/mol
Exact Mass847.33
IUPAC Nametert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31-,39+,40-,46-/m1/s1
InChIKeyNURIGZLIJXUCIY-JADNITSJSA-N
XLogP6.98
TPSA191.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.99
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 16727538) is tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)cc1)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NURIGZLIJXUCIY-JADNITSJSA-N. The full InChI is InChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31-,39+,40-,46-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.99 g/mol, XLogP of 6.98, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 16727538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).