methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate

C31H33BrN4O10S — CID 157079191

IUPACmethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCOC(=O)C[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)OC
InChIInChI=1S/C31H33BrN4O10S/c1-3-4-7-14-45-28(37)15-21(18-34-47(42,43)27-9-6-5-8-25(27)36(40)41)30(38)35-19-23(17-26(35)31(39)44-2)46-29-24-16-22(32)11-10-20(24)12-13-33-29/h3,5-6,8-13,16,21,23,26,34H,1,4,7,14-15,17-19H2,2H3/t21-,23+,26-/m0/s1
InChIKeyADIFEDPJAVLFEC-SYVJQLTCSA-N
MW733.59 g/mol
LogP3.92
Rot. Bonds15

About methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate (PubChem CID 157079191) has the molecular formula C31H33BrN4O10S and a molecular weight of 733.59 g/mol. Its IUPAC name is methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
PubChem CID157079191
Molecular FormulaC31H33BrN4O10S
Molecular Weight733.59 g/mol
Exact Mass732.11
IUPAC Namemethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCOC(=O)C[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)OC
InChIInChI=1S/C31H33BrN4O10S/c1-3-4-7-14-45-28(37)15-21(18-34-47(42,43)27-9-6-5-8-25(27)36(40)41)30(38)35-19-23(17-26(35)31(39)44-2)46-29-24-16-22(32)11-10-20(24)12-13-33-29/h3,5-6,8-13,16,21,23,26,34H,1,4,7,14-15,17-19H2,2H3/t21-,23+,26-/m0/s1
InChIKeyADIFEDPJAVLFEC-SYVJQLTCSA-N
XLogP3.92
TPSA184.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 68613130
2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 68751200
methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 44550330
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212702
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 58001562
tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 123590312
(2S)-1-[3-[butyl-(2-nitrophenyl)sulfonylamino]propanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 163540785
methyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558688
2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11491248
methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 145379374

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate (CID 157079191) is methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate is C=CCCCOC(=O)C[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ADIFEDPJAVLFEC-SYVJQLTCSA-N. The full InChI is InChI=1S/C31H33BrN4O10S/c1-3-4-7-14-45-28(37)15-21(18-34-47(42,43)27-9-6-5-8-25(27)36(40)41)30(38)35-19-23(17-26(35)31(39)44-2)46-29-24-16-22(32)11-10-20(24)12-13-33-29/h3,5-6,8-13,16,21,23,26,34H,1,4,7,14-15,17-19H2,2H3/t21-,23+,26-/m0/s1.
What are the key properties of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 733.59 g/mol, XLogP of 3.92, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157079191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).