(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide

C34H45N5O7S — CID 149281497

IUPAC(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide
SMILESCOc1nc(O[C@H]2C[C@@H](C=O)[C@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C)C2)cc(-c2ccccc2)n1
InChIInChI=1S/C34H45N5O7S/c1-33(15-16-33)47(43,44)38-31(42)34(21-25(34)14-10-5-6-11-17-39(2)3)37-30(41)27-19-26(18-24(27)22-40)46-29-20-28(35-32(36-29)45-4)23-12-8-7-9-13-23/h7-10,12-14,20,22,24-27H,5-6,11,15-19,21H2,1-4H3,(H,37,41)(H,38,42)/b14-10-/t24-,25+,26-,27+,34+/m0/s1
InChIKeyXTATUEJXRLGJOO-QPKRJSFHSA-N
MW667.83 g/mol
LogP3.29
Rot. Bonds16

About (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide

(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide (PubChem CID 149281497) has the molecular formula C34H45N5O7S and a molecular weight of 667.83 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide
PubChem CID149281497
Molecular FormulaC34H45N5O7S
Molecular Weight667.83 g/mol
Exact Mass667.30
IUPAC Name(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide
SMILESCOc1nc(O[C@H]2C[C@@H](C=O)[C@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C)C2)cc(-c2ccccc2)n1
InChIInChI=1S/C34H45N5O7S/c1-33(15-16-33)47(43,44)38-31(42)34(21-25(34)14-10-5-6-11-17-39(2)3)37-30(41)27-19-26(18-24(27)22-40)46-29-20-28(35-32(36-29)45-4)23-12-8-7-9-13-23/h7-10,12-14,20,22,24-27H,5-6,11,15-19,21H2,1-4H3,(H,37,41)(H,38,42)/b14-10-/t24-,25+,26-,27+,34+/m0/s1
InChIKeyXTATUEJXRLGJOO-QPKRJSFHSA-N
XLogP3.29
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate
CID 89069378
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 11411132
(1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide
CID 59665878
1-acetamido-N-(1-methylcyclopropyl)sulfonyl-2-pent-1-enylcyclopropane-1-carboxamide
CID 123213356
(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
1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide
CID 123986973
tert-butyl (2S,4S)-2-[[(1R,2S)-1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 143643300
[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443261
[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443156
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide (CID 149281497) is (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide is COc1nc(O[C@H]2C[C@@H](C=O)[C@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C)C2)cc(-c2ccccc2)n1.
What is the InChIKey of (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide?
The InChIKey is XTATUEJXRLGJOO-QPKRJSFHSA-N. The full InChI is InChI=1S/C34H45N5O7S/c1-33(15-16-33)47(43,44)38-31(42)34(21-25(34)14-10-5-6-11-17-39(2)3)37-30(41)27-19-26(18-24(27)22-40)46-29-20-28(35-32(36-29)45-4)23-12-8-7-9-13-23/h7-10,12-14,20,22,24-27H,5-6,11,15-19,21H2,1-4H3,(H,37,41)(H,38,42)/b14-10-/t24-,25+,26-,27+,34+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide?
(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 3.29, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide is sourced from PubChem (CID 149281497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).