[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C37H41N5O9 — CID 89025098

IUPAC[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)CN1C(=O)[C@@H](NC(=O)O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C37H41N5O9/c1-3-24-20-37(24,35(45)50-4-2)40-33(43)30-18-26(21-41(30)34(44)32(39-36(46)47)23-13-9-6-10-14-23)51-31-19-29(22-11-7-5-8-12-22)38-28-16-15-25(42(48)49)17-27(28)31/h3,5,7-8,11-12,15-17,19,23-24,26,30,32,39H,1,4,6,9-10,13-14,18,20-21H2,2H3,(H,40,43)(H,46,47)/t24-,26?,30-,32-,37+/m0/s1
InChIKeyFBSVTCLKUPOADI-BFEFKBAOSA-N
MW699.76 g/mol
LogP5.00
Rot. Bonds12

About [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 89025098) has the molecular formula C37H41N5O9 and a molecular weight of 699.76 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID89025098
Molecular FormulaC37H41N5O9
Molecular Weight699.76 g/mol
Exact Mass699.29
IUPAC Name[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)CN1C(=O)[C@@H](NC(=O)O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C37H41N5O9/c1-3-24-20-37(24,35(45)50-4-2)40-33(43)30-18-26(21-41(30)34(44)32(39-36(46)47)23-13-9-6-10-14-23)51-31-19-29(22-11-7-5-8-12-22)38-28-16-15-25(42(48)49)17-27(28)31/h3,5,7-8,11-12,15-17,19,23-24,26,30,32,39H,1,4,6,9-10,13-14,18,20-21H2,2H3,(H,40,43)(H,46,47)/t24-,26?,30-,32-,37+/m0/s1
InChIKeyFBSVTCLKUPOADI-BFEFKBAOSA-N
XLogP5.00
TPSA190.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.76
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59550310
(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500652
ethyl 1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-piperidin-1-ylacetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 25006658
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765314
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765313
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(6-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450753
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 86575746
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
trans-ethyl (1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3-ethyl-3-methyl-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 130200472
[(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
tert-butyl N-[3-cyclohexyl-1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 20769367
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 89025098) is [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)CN1C(=O)[C@@H](NC(=O)O)C1CCCCC1)C(=O)OCC.
What is the InChIKey of [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is FBSVTCLKUPOADI-BFEFKBAOSA-N. The full InChI is InChI=1S/C37H41N5O9/c1-3-24-20-37(24,35(45)50-4-2)40-33(43)30-18-26(21-41(30)34(44)32(39-36(46)47)23-13-9-6-10-14-23)51-31-19-29(22-11-7-5-8-12-22)38-28-16-15-25(42(48)49)17-27(28)31/h3,5,7-8,11-12,15-17,19,23-24,26,30,32,39H,1,4,6,9-10,13-14,18,20-21H2,2H3,(H,40,43)(H,46,47)/t24-,26?,30-,32-,37+/m0/s1.
What are the key properties of [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 699.76 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 89025098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).