ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

C27H36FN3O5S — CID 142194729

IUPACethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESC=CCNC(=O)CN(CSC)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cc(F)cc(O)c1C.CC
InChIInChI=1S/C25H30FN3O5S.C2H6/c1-4-10-27-22(31)14-29(15-35-3)25(34)23(32)20(11-17-8-6-5-7-9-17)28-24(33)19-12-18(26)13-21(30)16(19)2;1-2/h4-9,12-13,20,23,30,32H,1,10-11,14-15H2,2-3H3,(H,27,31)(H,28,33);1-2H3
InChIKeyDBIPPPSOSLOZBN-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.02
Rot. Bonds12

About ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (PubChem CID 142194729) has the molecular formula C27H36FN3O5S and a molecular weight of 533.67 g/mol. Its IUPAC name is ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Nameethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
PubChem CID142194729
Molecular FormulaC27H36FN3O5S
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC Nameethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESC=CCNC(=O)CN(CSC)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cc(F)cc(O)c1C.CC
InChIInChI=1S/C25H30FN3O5S.C2H6/c1-4-10-27-22(31)14-29(15-35-3)25(34)23(32)20(11-17-8-6-5-7-9-17)28-24(33)19-12-18(26)13-21(30)16(19)2;1-2/h4-9,12-13,20,23,30,32H,1,10-11,14-15H2,2-3H3,(H,27,31)(H,28,33);1-2H3
InChIKeyDBIPPPSOSLOZBN-UHFFFAOYSA-N
XLogP3.02
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[(2S,3S)-3-hydroxy-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-(propan-2-ylsulfanylmethyl)amino]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 142194732
N-[4-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]-ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 143095906
N-[4-[(2,2-difluoro-3-methylbutyl)-[1-iodo-2-oxo-2-(prop-2-enylamino)ethyl]amino]-1-(3-fluorophenyl)-3-hydroxypent-4-en-2-yl]-3-hydroxy-2,5-dimethylbenzamide
CID 70341822
(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 10184528
N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
CID 143016762
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69425184
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 70341988
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide
CID 142194878
4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 149403984
methyl 2-[benzyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565095
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 514620
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methylpyrrolidine-2-carboxamide
CID 163921562

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The IUPAC name of ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (CID 142194729) is ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The canonical SMILES for ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is C=CCNC(=O)CN(CSC)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cc(F)cc(O)c1C.CC.
What is the InChIKey of ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The InChIKey is DBIPPPSOSLOZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5S.C2H6/c1-4-10-27-22(31)14-29(15-35-3)25(34)23(32)20(11-17-8-6-5-7-9-17)28-24(33)19-12-18(26)13-21(30)16(19)2;1-2/h4-9,12-13,20,23,30,32H,1,10-11,14-15H2,2-3H3,(H,27,31)(H,28,33);1-2H3.
What are the key properties of ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide has a molecular weight of 533.67 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-hydroxy-N-[3-hydroxy-4-[methylsulfanylmethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 142194729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).