[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid

C42H54N5O10PS — CID 143186816

IUPAC[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid
SMILESC=C(C)[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H54N5O10PS/c1-25(2)32-23-42(32,58(51,52)46-59(53,54)30-17-18-30)45-38(48)35-21-29(24-47(35)39(49)37(41(3,4)5)44-40(50)57-27-14-10-11-15-27)56-36-22-33(26-12-8-7-9-13-26)43-34-20-28(55-6)16-19-31(34)36/h7-9,12-13,16,19-20,22,27,29-30,32,35,37H,1,10-11,14-15,17-18,21,23-24H2,2-6H3,(H,44,50)(H,45,48)(H2,46,51,52)/t29?,32-,35?,37+,42-/m0/s1
InChIKeyKBSJEDNWGFSPSQ-WAFJKGQISA-N
MW851.96 g/mol
LogP6.02
Rot. Bonds14

About [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid

[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid (PubChem CID 143186816) has the molecular formula C42H54N5O10PS and a molecular weight of 851.96 g/mol. Its IUPAC name is [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid.

Molecular Properties

Compound Name[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid
PubChem CID143186816
Molecular FormulaC42H54N5O10PS
Molecular Weight851.96 g/mol
Exact Mass851.33
IUPAC Name[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid
SMILESC=C(C)[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)NS(=O)(=O)C1CC1
InChIInChI=1S/C42H54N5O10PS/c1-25(2)32-23-42(32,58(51,52)46-59(53,54)30-17-18-30)45-38(48)35-21-29(24-47(35)39(49)37(41(3,4)5)44-40(50)57-27-14-10-11-15-27)56-36-22-33(26-12-8-7-9-13-26)43-34-20-28(55-6)16-19-31(34)36/h7-9,12-13,16,19-20,22,27,29-30,32,35,37H,1,10-11,14-15,17-18,21,23-24H2,2-6H3,(H,44,50)(H,45,48)(H2,46,51,52)/t29?,32-,35?,37+,42-/m0/s1
InChIKeyKBSJEDNWGFSPSQ-WAFJKGQISA-N
XLogP6.02
TPSA202.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate
CID 143750324
cyclopentyl N-[1-[2-[(1-dimethylphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-[7-methoxy-2-(4-methylphenyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59127684
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methoxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89107931
[[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate
CID 143750404
tert-butyl N-[(2S)-1-[(2S)-2-[[6-(cyclopropylsulfonylcarbamoyl)spiro[2.3]hexan-6-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59907511
phenyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5280105
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 141252959
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16729699
[(2R)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68595690
prop-2-enyl N-[1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 142158379
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21158159

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid?
The IUPAC name of [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid (CID 143186816) is [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid.
What is the SMILES notation for [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid?
The canonical SMILES for [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid is C=C(C)[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid?
The InChIKey is KBSJEDNWGFSPSQ-WAFJKGQISA-N. The full InChI is InChI=1S/C42H54N5O10PS/c1-25(2)32-23-42(32,58(51,52)46-59(53,54)30-17-18-30)45-38(48)35-21-29(24-47(35)39(49)37(41(3,4)5)44-40(50)57-27-14-10-11-15-27)56-36-22-33(26-12-8-7-9-13-26)43-34-20-28(55-6)16-19-31(34)36/h7-9,12-13,16,19-20,22,27,29-30,32,35,37H,1,10-11,14-15,17-18,21,23-24H2,2-6H3,(H,44,50)(H,45,48)(H2,46,51,52)/t29?,32-,35?,37+,42-/m0/s1.
What are the key properties of [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid?
[(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid has a molecular weight of 851.96 g/mol, XLogP of 6.02, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-prop-1-en-2-ylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid is sourced from PubChem (CID 143186816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).