(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C40H51N5O8S — CID 59450745

IUPAC(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](C)C(=O)NS(=O)(=O)C4CC4)N(C(=O)[C@@H](CC(=O)N4CCCCC4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C40H51N5O8S/c1-25(37(47)43-54(50,51)29-15-16-29)41-38(48)34-21-28(24-45(34)39(49)31(40(2,3)4)22-36(46)44-18-10-7-11-19-44)53-35-23-32(26-12-8-6-9-13-26)42-33-20-27(52-5)14-17-30(33)35/h6,8-9,12-14,17,20,23,25,28-29,31,34H,7,10-11,15-16,18-19,21-22,24H2,1-5H3,(H,41,48)(H,43,47)/t25-,28+,31+,34-/m0/s1
InChIKeyUPSLDEHXBQJBFM-AZMZSVLNSA-N
MW761.94 g/mol
LogP4.44
Rot. Bonds12

About (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59450745) has the molecular formula C40H51N5O8S and a molecular weight of 761.94 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID59450745
Molecular FormulaC40H51N5O8S
Molecular Weight761.94 g/mol
Exact Mass761.35
IUPAC Name(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](C)C(=O)NS(=O)(=O)C4CC4)N(C(=O)[C@@H](CC(=O)N4CCCCC4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C40H51N5O8S/c1-25(37(47)43-54(50,51)29-15-16-29)41-38(48)34-21-28(24-45(34)39(49)31(40(2,3)4)22-36(46)44-18-10-7-11-19-44)53-35-23-32(26-12-8-6-9-13-26)42-33-20-27(52-5)14-17-30(33)35/h6,8-9,12-14,17,20,23,25,28-29,31,34H,7,10-11,15-16,18-19,21-22,24H2,1-5H3,(H,41,48)(H,43,47)/t25-,28+,31+,34-/m0/s1
InChIKeyUPSLDEHXBQJBFM-AZMZSVLNSA-N
XLogP4.44
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide
CID 159821914
(2R)-N-cyclopropylsulfonyl-2-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]pentanamide
CID 159821915
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 123817611
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 68803795
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-4-oxo-4-piperidin-1-yl-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59450671
(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2R)-2-(2-oxo-2-piperidin-1-ylethyl)octanoyl]pyrrolidine-2-carboxamide
CID 163529961
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450716
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 161047901
(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
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59450745) is (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](C)C(=O)NS(=O)(=O)C4CC4)N(C(=O)[C@@H](CC(=O)N4CCCCC4)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is UPSLDEHXBQJBFM-AZMZSVLNSA-N. The full InChI is InChI=1S/C40H51N5O8S/c1-25(37(47)43-54(50,51)29-15-16-29)41-38(48)34-21-28(24-45(34)39(49)31(40(2,3)4)22-36(46)44-18-10-7-11-19-44)53-35-23-32(26-12-8-6-9-13-26)42-33-20-27(52-5)14-17-30(33)35/h6,8-9,12-14,17,20,23,25,28-29,31,34H,7,10-11,15-16,18-19,21-22,24H2,1-5H3,(H,41,48)(H,43,47)/t25-,28+,31+,34-/m0/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 761.94 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59450745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).