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

C30H37F3IN3O4 — CID 70341822

IUPACN-[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
SMILESC=CCNC(=O)C(I)N(CC(F)(F)C(C)C)C(=C)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C)cc(O)c1C
InChIInChI=1S/C30H37F3IN3O4/c1-7-11-35-29(41)27(34)37(16-30(32,33)17(2)3)20(6)26(39)24(15-21-9-8-10-22(31)14-21)36-28(40)23-12-18(4)13-25(38)19(23)5/h7-10,12-14,17,24,26-27,38-39H,1,6,11,15-16H2,2-5H3,(H,35,41)(H,36,40)
InChIKeyLKZODDGKIZRDED-UHFFFAOYSA-N
MW687.54 g/mol
LogP5.02
Rot. Bonds14

About 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

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 (PubChem CID 70341822) has the molecular formula C30H37F3IN3O4 and a molecular weight of 687.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70341822
Molecular FormulaC30H37F3IN3O4
Molecular Weight687.54 g/mol
Exact Mass687.18
IUPAC NameN-[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
SMILESC=CCNC(=O)C(I)N(CC(F)(F)C(C)C)C(=C)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C)cc(O)c1C
InChIInChI=1S/C30H37F3IN3O4/c1-7-11-35-29(41)27(34)37(16-30(32,33)17(2)3)20(6)26(39)24(15-21-9-8-10-22(31)14-21)36-28(40)23-12-18(4)13-25(38)19(23)5/h7-10,12-14,17,24,26-27,38-39H,1,6,11,15-16H2,2-5H3,(H,35,41)(H,36,40)
InChIKeyLKZODDGKIZRDED-UHFFFAOYSA-N
XLogP5.02
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.54
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
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-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
CID 143016762
(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 10184528
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
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CID 111426948
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CID 82795234
N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163822740
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
CID 86862869
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C(I)N(CC(F)(F)C(C)C)C(=C)C(O)C(Cc1cccc(F)c1)NC(=O)c1cc(C)cc(O)c1C.
What is the InChIKey of 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?
The InChIKey is LKZODDGKIZRDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3IN3O4/c1-7-11-35-29(41)27(34)37(16-30(32,33)17(2)3)20(6)26(39)24(15-21-9-8-10-22(31)14-21)36-28(40)23-12-18(4)13-25(38)19(23)5/h7-10,12-14,17,24,26-27,38-39H,1,6,11,15-16H2,2-5H3,(H,35,41)(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 687.54 g/mol, XLogP of 5.02, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70341822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).